6-(2-chloroacetyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 33318
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: N1c2c(cc(C(=O)CCl)cc2)CCC1=O
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C11H10ClNO2/c12-6-10(14)8-1-3-9-7(5-8)2-4-11(15)13-9/h1,3,5H,2,4,6H2,(H,13,15)
• InChIKey: SUKDPTKEKHZBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chloroacetyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-(2-chloroacetyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-(Chloroacetyl)-3,4-dihydroquinolin-2(1H)-one

Database IDs

• CAS Number: 61122-82-5
• MDL Number: MFCD06380392
• PubChem SID: 160996625
• PubChem CID: 4961790

CALCULATED PROPERTIES

• Acid pKa: 13.359554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6116102
• LogD (pH = 7.4): 1.6116097
• Log P: 1.6116102
• Molar Refractivity: 59.3419 cm^3
• Polarizability: 21.911955 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.317

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%