5 – Amine Catalysts

5,5-biphenyl hydantoin

admin — Thu, 30 May 2024 09:48:16 +0000

Structural formula

Business number	018L
Molecular formula	C15H12N2O2
Molecular weight	252.27
label	Phenytoin, 5,5-Diphenyl-2,4-imidazolidinedione, Phenytoin

Numbering system

CAS number:57-41-0

MDL number:MFCD00005264

EINECS number:200-328-6

RTECS number:MU1050000

BRN number:384532

PubChem number:24278370

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 69.58

2. Molar volume (cm³/mol): 200.5

3. Isotonic specific volume (90.2K ): 531.3

4. Surface tension (dyne/cm): 49.2

5. Polarizability (10^-24cm³): 27.58

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 5

6. Topological molecule polar surface area 58.2

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 350

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored away from light.

Synthesis method

None

Purpose

Organic Synthesis. Antiepileptic, anticonvulsant drugs.

5,7-Dichloro-2-methyl-8-hydroxyquinoline

admin — Fri, 17 May 2024 07:05:38 +0000

Structural formula

Business number	01H9
Molecular formula	C10H7Cl2NO
Molecular weight	228.07
label	Chloroquinadol, 5,7-Dichloro-2-methyl-8-hydroxyquinoline, 5,7-Dichloro-8-hydroxyquinaldine, 5,7-Dichloro-2-methyl-8-hydroxyquinoline, 5,7-Dichloro-8-quinaldol, 5,7-Dichloro-2-methyl-8-quinolinol, Hydroxydichloroquinaldine, BCM

Numbering system

CAS number:72-80-0

MDL number:MFCD00023984

EINECS number:200-789-3

RTECS number:VC5600000

BRN number:156683

PubChem number:24893930

Physical property data

1. Character: Uncertain

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC):108-112 (dec.)(lit.)

5. Boiling point (ºC,Normal pressure): Unsure

6. Boiling point (ºC, 5.2 kPa): Unsure

7. Refractive index:Not sure

8. Flash Point (ºC): Unsure

9. Specific optical rotation (º): Unsure

10. Autoignition point or ignition temperature (ºC): Unsure

11. Vapor pressure (kPa,25 ºC): Unsure

12. Saturated vapor pressure (kPa,60 ºC): Unsure

13. Heat of combustion (KJ/mol): Unsure

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain

17. Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility:Insoluble in water

Toxicological data

Acute toxicity: Rat oral administration LD50: 660 mg/kg; dog oral administration LD50: 2250 mg/kg;Rabbit oral LD50：160 mg/kg;
Mutagenic:Aspergillus nidulansSex chromosome nondisjunction loss and testing system ：1 gm/L;

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 58.68

2. Molar Volume (m³/mol):155.3

3. isotonic specific volume (90.2K):429.6

4. Surface Tension (dyne/cm):58.4

5. Polarizability（10^-24cm³):23.26

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 33.1

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 214

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

5,6-Dichloro-1-β-D-ribofuranosylbenzimidazole

admin — Mon, 13 May 2024 09:40:41 +0000

Structural formula

Business number	0163
Molecular formula	C12H12Cl2N2O4
Molecular weight	319.14
label	Dichlorobenzimidazole furanoside, 5,6-Dichloro-1-β-D-ribofuranosylbenzimidazole, 5,6-Dichlorobenzimidazole riboside, DRB

Numbering system

CAS number:53-85-0

MDL number:MFCD00036785

EINECS number:None

RTECS number:DD7310000

BRN number:39123

PubChem number:24278361

Physical property data

None

Toxicological data

1, mutagenicity : Mutation test system – and not other specifiedTEST systems: Insects, and not cells otherwise specified –Not otherwise specified: 65umol/L;
Mutation Testing System– and not other specifiedTEST systems: Human HeLa cells: 40umol/L

Ecological data

None

Molecular structure data

1. Molar refractive index: 70.35

2. Molar volume (m³/mol):172.7

3. isotonic ratio(90.2K)：501.0

4. Surface Tension(dyne/cm)：70.7

5. Polarizability(10-24cm³)：27.89

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):1.1

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA):87.7

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 364

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 4

12. The number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

5,5′-dithio-bis(nitrobenzoic acid)

admin — Wed, 24 Apr 2024 06:03:26 +0000

Structural formula

Business number	01FT
Molecular formula	C14H8N2O8S2
Molecular weight	396.35
label	5,5’dithiobis(2-nitrobenzoic acid), 6,6′-dinitro-3,3′-dithiobenzoic acid, 3-Carboxy-4-nitrophenyl disulfide, 6,6′-Dinitro-3,3′-dithiodibenzoic acid, Bis(3-carboxy-4-nitrophenyl)disulfide, DTNB, Ellman’s Reagent, [-SC6H3(NO2)CO2H]2, Enzymes·Proteins·Peptides

Numbering system

CAS number:69-78-3

MDL number:MFCD00007140

EINECS number:200-714-4

RTECS number:DG9650000

BRN number:1896821

PubChem number:24894189

Physical property data

1. Character:Off-white or yellow powder.
2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL ,Air=1): Unsure

4. Melting point (ºC):240-245 (dec.)(lit.)

5. Boiling point (ºC,Normal pressure): Uncertain

6. Boiling point (ºC, 5.2kPa): Unsure

7. Refractive index:Not sure

8. Flash point (ºC): Unsure

9. Specific optical rotation (º): Unsure

10. Autoignition point or ignition temperature (ºC): Unsure

11. Vapor pressure (kPa,25ºC): Unsure

12. Saturated vapor pressure (kPa,60ºC): Unsure

13. Heat of combustion (KJ/mol): Unsure

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain

17. Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility: Slightly soluble in acetic acid and water .

Toxicological data

Acute toxicity: mouse abdominal LD50: 2080 mg/kg;

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 10

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 217

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 528

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

None

Purpose

For biochemical research. Determination of thiol groups. Monitoring of organophosphorus pesticide poisoning (cholinesterase assay)

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