1-methyl(3,4-13C2)-5H-pyrido[4,3-b]indol-3-(15N)amine; acetic acid

• ChemBase ID: 160249
• Molecular Formular: C14H15N3O2
• Molecular Mass: 260.26651857
• Monoisotopic Mass: 260.1201713
• SMILES: c1ccc2c(c1)c1c([nH]2)[13cH][13c](nc1C)[15NH2].CC(=O)O
• Canonical SMILES: [15NH2][13c]1nc(C)c2c([13cH]1)[nH]c1c2cccc1.CC(=O)O
• InChI: InChI=1S/C12H11N3.C2H4O2/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7;1-2(3)4/h2-6,15H,1H3,(H2,13,14);1H3,(H,3,4)/i6+1,11+1,13+1
• InChIKey: AASZBFHIHXZWRI-PAVKVDAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl(3,4-^1^3C₂)-5H-pyrido[4,3-b]indol-3-(^1^5N)amine; acetic acid
• IUPAC Traditional name: 1-methyl(3,4-^1^3C₂)-5H-pyrido[4,3-b]indol-3-(^1^5N)amine; acetic acid
• Synonyms: 1-Methyl-5H-pyrido[4,3-b]indol-3-amine-13C2,15N Acetate; TRP-P-2-13C2,15N Acetate; 3-Amino-1-methyl-5H-pyrido[4,3-b]indole-13C2,15N Acetate

Database IDs

• PubChem SID: 162254384
• PubChem CID: 46780313

CALCULATED PROPERTIES

• Acid pKa: 13.090482
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.18369637
• LogD (pH = 7.4): -0.022494655
• Log P: 1.770115
• Molar Refractivity: 60.9207 cm^3
• Polarizability: 25.17859 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Tan Solid
• Melting Point: 260-262°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A618002

Carcinogen.

REFERENCES

• Ohgaki, H., et al.: Carcinogenesis, 5, 921 (1984)
• Mutation Research, 187, 99-103 (1984)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1984)
• Eisenbrand & Tang: Toxicology, 84, 1 (1993)