2-chloro-5,6,7,8-tetrahydroquinolin-8-one

• ChemBase ID: 243832
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: n1c2C(=O)CCCc2ccc1Cl
• Canonical SMILES: Clc1ccc2c(n1)C(=O)CCC2
• InChI: InChI=1S/C9H8ClNO/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h4-5H,1-3H2
• InChIKey: RNMYIMYXZYOOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6,7,8-tetrahydroquinolin-8-one
• IUPAC Traditional name: 2-chloro-6,7-dihydro-5H-quinolin-8-one
• Synonyms: 2-chloro-5,6,7,8-tetrahydroquinolin-8-one; 2-chloro-6,7-dihydroquinolin-8(5H)-one

Database IDs

• CAS Number: 129337-86-6
• MDL Number: MFCD13189689
• PubChem SID: 164299742
• PubChem CID: 14680112

CALCULATED PROPERTIES

• Acid pKa: 15.450798
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2735243
• LogD (pH = 7.4): 2.2735245
• Log P: 2.2735245
• Molar Refractivity: 47.6639 cm^3
• Polarizability: 18.073854 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%; 98%