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

• ChemBase ID: 85912
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: [nH]1c2c(cccc2)c2ccc(nc12)N
• Canonical SMILES: Nc1ccc2c(n1)[nH]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)
• InChIKey: FJTNLJLPLJDTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-pyrido[2,3-b]indol-2-amine
• IUPAC Traditional name: 2-amino-9H-pyrido[2,3-b]indole
• Synonyms: 1H-Pyrido[2,3-b]indol-2-amine; 2-Amino-α-carboline; 9H-1,9-Diazafluoren-2-amine; AαC; 2-Amino-9H-pyrido[2,3-b]indole; Ac; 2-AMINO-9H-PYRIDO [2,3-b] INDOLE

Database IDs

• CAS Number: 26148-68-5
• MDL Number: MFCD00210750
• PubChem SID: 162073028
• PubChem CID: 62805

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: Methanol
• Apperance: Dark Beige Solid
• Melting Point: 194-196°C; 194-196°C

Safety Information

• Storage Condition: -20°C Freezer; 2-8°C
• Storage Warning: Irritant/Mutagen
• RTECS: UU9351600
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:45
• Safety Statements: S:28-36/37/39-45-53

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154197

(Ac) Purity: ≥98% A pyrolyzate that exhibited mutagenic activity toward Salmonella typhimurium TA98 and TA100 from the pyrolytic products of soybean globulin.

Apollo Scientific Ltd - OR2900T

A pyrolysate that exhibits mutagenic activity toward Salmonella typhimurium TA98 & TA100.

Toronto Research Chemicals - A629000

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)