6-N,7-dimethylquinoline-5,6-diamine

• ChemBase ID: 160102
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1nc2c(cc1)c(c(c(c2)C)NC)N
• Canonical SMILES: CNc1c(C)cc2c(c1N)cccn2
• InChI: InChI=1S/C11H13N3/c1-7-6-9-8(4-3-5-14-9)10(12)11(7)13-2/h3-6,13H,12H2,1-2H3
• InChIKey: FAOPMOSOIJRQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N,7-dimethylquinoline-5,6-diamine
• IUPAC Traditional name: 6-N,7-dimethylquinoline-5,6-diamine
• Synonyms: N6,7-Dimethyl-5,6-quinolinediamine; 5-Amino-6-methylamino-7-methylquinoline

Database IDs

• CAS Number: 83407-42-5
• PubChem SID: 162254237
• PubChem CID: 150724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.55957216
• LogD (pH = 7.4): 1.2593129
• Log P: 1.288174
• Molar Refractivity: 59.9147 cm^3
• Polarizability: 22.871208 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 131-132.5°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A611960

Mutagenic PAH

REFERENCES

• Lee, C., et al.: Chem. Pharm. Bull., 30, 1857 (1982)