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

• ChemBase ID: 238872
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: n1c2c(cc(c1)CC#N)cccc2OC
• Canonical SMILES: N#CCc1cnc2c(c1)cccc2OC
• InChI: InChI=1S/C12H10N2O/c1-15-11-4-2-3-10-7-9(5-6-13)8-14-12(10)11/h2-4,7-8H,5H2,1H3
• InChIKey: AGUYSHHDJMLNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22391999
• PubChem SID: 164294782
• PubChem CID: 71756254

CALCULATED PROPERTIES

• Acid pKa: 13.033472
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6684309
• LogD (pH = 7.4): 1.6689191
• Log P: 1.6689264
• Molar Refractivity: 56.7294 cm^3
• Polarizability: 23.007067 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%