1,4-dimethyl-5H-pyrido[4,3-b]indol-3-amine; acetic acid

• ChemBase ID: 74263
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: [nH]1c2c(c(nc(c2C)N)C)c2c1cccc2.OC(=O)C
• Canonical SMILES: Nc1nc(C)c2c(c1C)[nH]c1c2cccc1.CC(=O)O
• InChI: InChI=1S/C13H13N3.C2H4O2/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12;1-2(3)4/h3-6,16H,1-2H3,(H2,14,15);1H3,(H,3,4)
• InChIKey: UXNRBAJNAWIPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-5H-pyrido[4,3-b]indol-3-amine; acetic acid
• IUPAC Traditional name: 1,4-dimethyl-5H-pyrido[4,3-b]indol-3-amine; acetic acid
• Synonyms: 1,4-Dimethyl-5H-pyrido[4,3-b]indol-3-amine Monoacetate; Trp-P-1 Acetate; 3-AMINO-1,4-DIMETHYL-5H-PYRIDO-[4,3-b] INDOLE ACETATE; TRP-P-1, acetate; 3-Amino-1,4-dimethyl-5H-pyrido[4,3-b]indole acetate

Database IDs

• CAS Number: 68808-54-8
• MDL Number: MFCD00210369
• PubChem SID: 162039182
• PubChem CID: 5284473

CALCULATED PROPERTIES

• Acid pKa: 13.453126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.32853788
• LogD (pH = 7.4): 0.4211407
• Log P: 2.2835364
• Molar Refractivity: 65.9619 cm^3
• Polarizability: 26.940512 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Beige-Brown Solid
• Melting Point: 250-260°C; 250-260°C

Safety Information

• Storage Condition: 2-8°C; Refrigerator
• Storage Warning: Irritant/Mutagen
• RTECS: UU9352000

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154184

(Trp-P-1 Acetate) Purity: ≥98%

Apollo Scientific Ltd - OR0750T

Investigations have shown that broiled fish, fried beef, commercial beef extracts and protein pyrolysates contain Trp which is highly mutagenic in the Ames Assay.

Toronto Research Chemicals - A607500

Trp-P-1 is highly mutagenic in the Ames test. Investigations have shown that broiled fish, fried beef and commercial beef extracts, and protein pyrolysates contain this mutagen.

REFERENCES

• Hosaka, S., et al.: Cancer Lett., 13, 23 (1981)
• Ohgaki, H., et al.: Carcinogenesis, 5, 921 (1981)
• Eisenbrand, et al.: Toxicology, 84, 1 (1981)
• Sugimura, T., et al.: Mutation Res., 290, 43 (1981)