3-(chloromethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 270056
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1(=O)[nH]c(cc2c1cccc2)CCl
• Canonical SMILES: ClCc1cc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C10H8ClNO/c11-6-8-5-7-3-1-2-4-9(7)10(13)12-8/h1-5H,6H2,(H,12,13)
• InChIKey: YLUCNJSAEZTKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 3-(chloromethyl)-2H-isoquinolin-1-one
• Synonyms: 3-(chloromethyl)-1,2-dihydroisoquinolin-1-one

Database IDs

• MDL Number: MFCD17167199
• PubChem SID: 164325966
• PubChem CID: 50988918

CALCULATED PROPERTIES

• Acid pKa: 12.200351
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8339843
• LogD (pH = 7.4): 1.8339782
• Log P: 1.8339844
• Molar Refractivity: 53.8496 cm^3
• Polarizability: 19.613056 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%