7-methoxy-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 243037
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(=O)c2c(cc[nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C10H9NO2/c1-13-8-3-2-7-4-5-11-10(12)9(7)6-8/h2-6H,1H3,(H,11,12)
• InChIKey: UXAZFUABINHWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-methoxy-2H-isoquinolin-1-one
• Synonyms: 7-methoxy-1,2-dihydroisoquinolin-1-one; 7-methoxyisoquinolin-1(2H)-one

Database IDs

• CAS Number: 16027-16-0
• MDL Number: MFCD11036354
• PubChem SID: 164298947
• PubChem CID: 12643530

CALCULATED PROPERTIES

• Acid pKa: 12.725246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1665584
• LogD (pH = 7.4): 1.1665566
• Log P: 1.1665585
• Molar Refractivity: 49.899 cm^3
• Polarizability: 18.462461 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.008

Product Information

• Purity: 95%; 98%