5,6,7,8-tetrahydroquinolin-5-one hydrochloride

• ChemBase ID: 277323
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c12C(=O)CCCc1nccc2.Cl
• Canonical SMILES: O=C1CCCc2c1cccn2.Cl
• InChI: InChI=1S/C9H9NO.ClH/c11-9-5-1-4-8-7(9)3-2-6-10-8;/h2-3,6H,1,4-5H2;1H
• InChIKey: ZWCKZKSCTLBQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroquinolin-5-one hydrochloride
• IUPAC Traditional name: 7,8-dihydro-6H-quinolin-5-one hydrochloride
• Synonyms: 5,6,7,8-tetrahydroquinolin-5-one hydrochloride

Database IDs

• MDL Number: MFCD12913785
• PubChem SID: 164333233
• PubChem CID: 53408456

CALCULATED PROPERTIES

• Acid pKa: 15.917702
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9347951
• LogD (pH = 7.4): 0.9373357
• Log P: 0.9373682
• Molar Refractivity: 41.746 cm^3
• Polarizability: 16.115644 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.024

Product Information

• Purity: 95%