2-(8-methylquinolin-3-yl)acetonitrile

• ChemBase ID: 238871
• Molecular Formular: C12H10N2
• Molecular Mass: 182.2212
• Monoisotopic Mass: 182.08439833
• SMILES: n1c2c(cc(c1)CC#N)cccc2C
• Canonical SMILES: Cc1cccc2c1ncc(c2)CC#N
• InChI: InChI=1S/C12H10N2/c1-9-3-2-4-11-7-10(5-6-13)8-14-12(9)11/h2-4,7-8H,5H2,1H3
• InChIKey: QWMSIMLXPWQHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-methylquinolin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(8-methylquinolin-3-yl)acetonitrile
• Synonyms: 2-(8-methylquinolin-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD22391998
• PubChem SID: 164294781
• PubChem CID: 71756253

CALCULATED PROPERTIES

• Acid pKa: 13.129092
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3165238
• LogD (pH = 7.4): 2.3397133
• Log P: 2.340019
• Molar Refractivity: 55.3074 cm^3
• Polarizability: 22.294743 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.95

Product Information

• Purity: 95%