7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 293450
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: O=C1NCCc2c1cc(OC)cc2
• Canonical SMILES: COc1ccc2c(c1)C(=O)NCC2
• InChI: InChI=1S/C10H11NO2/c1-13-8-3-2-7-4-5-11-10(12)9(7)6-8/h2-3,6H,4-5H2,1H3,(H,11,12)
• InChIKey: QBEYUVIGABSXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 7-methoxy-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 7-METHOXY-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE; 7-Methoxy-3,4-dihydroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 22246-04-4
• MDL Number: MFCD04114863
• PubChem SID: 180678981
• PubChem CID: 13521672

CALCULATED PROPERTIES

• Acid pKa: 14.369446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9297793
• LogD (pH = 7.4): 0.92977935
• Log P: 0.9297794
• Molar Refractivity: 49.8059 cm^3
• Polarizability: 18.634176 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%