quinolin-2-ylmethyl acetate

• ChemBase ID: 253622
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1c2c(ccc1COC(=O)C)cccc2
• Canonical SMILES: CC(=O)OCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C12H11NO2/c1-9(14)15-8-11-7-6-10-4-2-3-5-12(10)13-11/h2-7H,8H2,1H3
• InChIKey: DNRJGKANFCXPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinolin-2-ylmethyl acetate
• IUPAC Traditional name: quinolin-2-ylmethyl acetate
• Synonyms: quinolin-2-ylmethyl acetate

Database IDs

• CAS Number: 60483-07-0
• MDL Number: MFCD09373423
• PubChem SID: 164309532
• PubChem CID: 273161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8841585
• LogD (pH = 7.4): 1.886123
• Log P: 1.886148
• Molar Refractivity: 55.4245 cm^3
• Polarizability: 23.242208 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.847

Product Information

• Purity: 95%