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

• ChemBase ID: 78132
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: [nH]1c2c(cc(c(n2)N)C)c2c1cccc2
• 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-methyl-9H-pyrido[2,3-b]indol-2-amine
• IUPAC Traditional name: 2AMINO3METHYL9HPYRIDO23bindole
• Synonyms: 2-Amino-3-methyl-α-carboline; 3-Methyl-9H-1,9-diazafluoren-2-amine; MeAαC; 2-Amino-3-methyl-9H-pyrido[2,3-b]indole

Database IDs

• CAS Number: 68006-83-7
• MDL Number: MFCD00210746
• PubChem SID: 162042953
• PubChem CID: 62244

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: 24.460623 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Brown Solid
• Melting Point: 215-218°C; 236-238°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant/Mutagen

DETAILS

Apollo Scientific Ltd - OR1750T

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

Toronto Research Chemicals - A617500

A pyrolysate of protein that exhibits potent mutagenic principles toward Salmonella typhimurium TA98 and TA100. 2-Amino-9H-pyrido[2,3-b]indole (AαC) and 2-amino-3-methyl-9H-pyrido[2,3-b]indole (MeAαC) are two mutagenic and carcinogenic heterocyclic amine

REFERENCES

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