6-N,7-dimethyl-6-N-nitrosoquinoline-5,6-diamine

• ChemBase ID: 160246
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: c1nc2c(cc1)c(c(c(c2)C)N(C)N=O)N
• Canonical SMILES: O=NN(c1c(C)cc2c(c1N)cccn2)C
• InChI: InChI=1S/C11H12N4O/c1-7-6-9-8(4-3-5-13-9)10(12)11(7)15(2)14-16/h3-6H,12H2,1-2H3
• InChIKey: KOVMBPWBTMSKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N,7-dimethyl-6-N-nitrosoquinoline-5,6-diamine
• IUPAC Traditional name: 6-N,7-dimethyl-6-N-nitrosoquinoline-5,6-diamine
• Synonyms: 5-Amino-6-[(N-methyl-N-nitroso)amino]-7-methylquinoline

Database IDs

• PubChem SID: 162254381
• PubChem CID: 71313295

CALCULATED PROPERTIES

• Acid pKa: 18.930063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1734854
• LogD (pH = 7.4): 1.5311027
• Log P: 1.5387224
• Molar Refractivity: 63.491 cm^3
• Polarizability: 23.839308 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellowish Brown Solid
• Melting Point: 157-159°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A613150

A N-nitroso compound of 5-Amino-6-methylamino-7-methylquinoline (A611960), a mutagenic PAH.