N-methylcinnolin-4-amine

• ChemBase ID: 271984
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1nc2c(c(c1)NC)cccc2
• Canonical SMILES: CNc1cnnc2c1cccc2
• InChI: InChI=1S/C9H9N3/c1-10-9-6-11-12-8-5-3-2-4-7(8)9/h2-6H,1H3,(H,10,12)
• InChIKey: JQWMWQFXJCCGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylcinnolin-4-amine
• IUPAC Traditional name: N-methylcinnolin-4-amine
• Synonyms: N-methylcinnolin-4-amine

Database IDs

• MDL Number: MFCD00956918
• PubChem SID: 164327894
• PubChem CID: 6412705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29662907
• LogD (pH = 7.4): 0.5852738
• Log P: 0.62390864
• Molar Refractivity: 50.0364 cm^3
• Polarizability: 19.068396 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 1.759

Product Information

• Purity: 95%