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

• ChemBase ID: 68145
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: N1CCC(=O)c2ccccc12.Cl
• Canonical SMILES: O=C1CCNc2c1cccc2.Cl
• InChI: InChI=1S/C9H9NO.ClH/c11-9-5-6-10-8-4-2-1-3-7(8)9;/h1-4,10H,5-6H2;1H
• InChIKey: JHCAJDYKLWBXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinolin-4-one hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1H-quinolin-4-one hydrochloride
• Synonyms: 2,3-Dihydro-1H-quinolin-4-one hydrochloride; 1,2,3,4-tetrahydroquinolin-4-one hydrochloride; 2,3-Dihydroquinolin-4(1H)-one hydrochloride

Database IDs

• CAS Number: 71412-22-1
• MDL Number: MFCD11052533
• PubChem SID: 162033877
• PubChem CID: 117157

CALCULATED PROPERTIES

• Acid pKa: 12.197343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5920131
• LogD (pH = 7.4): 1.5920067
• Log P: 1.5920132
• Molar Refractivity: 44.7949 cm^3
• Polarizability: 16.314041 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.147

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%