(1,9-15N2)-9H-pyrido[2,3-b]indol-2-(15N)amine

• ChemBase ID: 160469
• Molecular Formular: C11H9N3
• Molecular Mass: 186.18948669
• Monoisotopic Mass: 186.07075198
• SMILES: c1ccc2c(c1)c1c([15nH]2)[15n]c(cc1)[15NH2]
• Canonical SMILES: [15NH2]c1ccc2c([15n]1)[15nH]c1c2cccc1
• InChI: InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)/i12+1,13+1,14+1
• InChIKey: FJTNLJLPLJDTRM-WEQCDQLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,9-^1^5N₂)-9H-pyrido[2,3-b]indol-2-(^1^5N)amine
• IUPAC Traditional name: (1,9-^1^5N₂)-9H-pyrido[2,3-b]indol-2-(^1^5N)amine
• Synonyms: 1H-Pyrido[2,3-b]indol-2-amine-15N3; 2-Amino-α-carboline-15N3; 9H-1,9-Diazafluoren-2-amine-15N3; AαC-15N3; 2-Amino-9H-pyrido[2,3-b]indole-15N3

Database IDs

• CAS Number: 1189920-50-0
• PubChem SID: 162254604
• PubChem CID: 46780357

CALCULATED PROPERTIES

• Acid pKa: 14.117878
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9253587
• LogD (pH = 7.4): 2.0050833
• Log P: 2.006207
• Molar Refractivity: 56.2818 cm^3
• Polarizability: 22.698116 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Bluish Green Solid
• Melting Point: 198-200°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A629002

A pyrolysate that exhibited mutagenic activity toward Salmonella typhimurium TA98 and TA100 from the pyrolytic products of soybean globulin. 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 car

REFERENCES

• Biochem. Biophys. Res. Commun., 83, 915 (1978)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1978)
• Eisenbrand, et al.: Toxicology, 84, 1 (1978)