3-(2H3)methyl-9H-pyrido[2,3-b]indol-2-amine

• ChemBase ID: 160322
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: c1ccc2c(c1)c1c([nH]2)nc(c(c1)C)N
• Canonical SMILES: Cc1cc2c(nc1N)[nH]c1c2cccc1
• InChI: InChI=1S/C12H11N3/c1-7-6-9-8-4-2-3-5-10(8)14-12(9)15-11(7)13/h2-6H,1H3,(H3,13,14,15)
• InChIKey: IVLCGFRPPGNALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methyl-9H-pyrido[2,3-b]indol-2-amine
• IUPAC Traditional name: 3-(^2H₃)methyl-9H-pyrido[2,3-b]indol-2-amine
• Synonyms: 2-Amino-3-methyl-α-carboline-d3; 3-Methyl-9H-1,9-diazafluoren-2-amine-d3; MeAαC-d3; 2-Amino-3-methyl-9H-pyrido[2,3-b]indole-d3

Database IDs

• PubChem SID: 162254457
• PubChem CID: 46780312

CALCULATED PROPERTIES

• Acid pKa: 14.519978
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3484316
• LogD (pH = 7.4): 2.5169601
• Log P: 2.5196283
• Molar Refractivity: 61.323 cm^3
• Polarizability: 24.545267 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Light Brown Solid
• Melting Point: 238-240°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A617502

A pyrolysate of protein that exhibits potent mutagenic principles toward Salmonella typhimurium TA98 and TA100.

REFERENCES

• Sugimura, T., et al.: Mutation Research, 290, 43 (1993)
• Eisenbrand & Tang: Toxicology, 84, 1 (1993)