7-chloro-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 276582
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c12c(NCCC1=O)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)NCCC2=O
• InChI: InChI=1S/C9H8ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-2,5,11H,3-4H2
• InChIKey: HOLTZTRNTRXTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 7-chloro-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 7-chloro-1,2,3,4-tetrahydroquinolin-4-one; 7-CHLORO-2,3-DIHYDROQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 21617-15-2
• MDL Number: MFCD00795494
• PubChem SID: 164332492
• PubChem CID: 88974

CALCULATED PROPERTIES

• Acid pKa: 11.663792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1957319
• LogD (pH = 7.4): 2.1960354
• Log P: 2.1960578
• Molar Refractivity: 49.5997 cm^3
• Polarizability: 18.20044 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.988

Product Information

• Purity: 95%; 98%