1,2,3,4-tetrahydroisoquinolin-4-one hydrochloride

• ChemBase ID: 814664
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: Cl.c1cc2c(cc1)C(=O)CNC2
• Canonical SMILES: O=C1CNCc2c1cccc2.Cl
• InChI: InChI=1S/C9H9NO.ClH/c11-9-6-10-5-7-3-1-2-4-8(7)9;/h1-4,10H,5-6H2;1H
• InChIKey: VNCCUBVUYXYGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51641-22-6

CALCULATED PROPERTIES

• Acid pKa: 17.93005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28426135
• LogD (pH = 7.4): 0.7786462
• Log P: 0.7905712
• Molar Refractivity: 43.1497 cm^3
• Polarizability: 16.699501 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%