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

• ChemBase ID: 118576
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(=O)c2c(c(OC)ccc2)CCN1
• Canonical SMILES: COc1cccc2c1CCNC2=O
• InChI: InChI=1S/C10H11NO2/c1-13-9-4-2-3-8-7(9)5-6-11-10(8)12/h2-4H,5-6H2,1H3,(H,11,12)
• InChIKey: OESOLVOZJGIVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5-methoxy-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 5-methoxy-3,4-dihydroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 129075-49-6
• MDL Number: MFCD07196047
• PubChem SID: 162099093
• PubChem CID: 7385098

CALCULATED PROPERTIES

• Acid pKa: 14.372425
• 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: 18.634329 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.065

Product Information

• Purity: 95+%