1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethan-1-one

• ChemBase ID: 288445
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: CC(=O)c1cc2c(CCNC2)cc1
• Canonical SMILES: CC(=O)c1ccc2c(c1)CNCC2
• InChI: InChI=1S/C11H13NO/c1-8(13)10-3-2-9-4-5-12-7-11(9)6-10/h2-3,6,12H,4-5,7H2,1H3
• InChIKey: KKJBHMRJVQULAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
• Synonyms: 1-(1,2,3,4-Tetrahydroisoquinolin-7-yl)ethanone

Database IDs

• CAS Number: 82771-59-3
• PubChem SID: 180673976
• PubChem CID: 12823192

CALCULATED PROPERTIES

• Acid pKa: 16.172419
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9283422
• LogD (pH = 7.4): -0.48879775
• Log P: 1.1291307
• Molar Refractivity: 53.0184 cm^3
• Polarizability: 20.309416 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%