6-chloro-1,2-dihydropyridin-2-one

• ChemBase ID: 271436
• Molecular Formular: C5H4ClNO
• Molecular Mass: 129.54436
• Monoisotopic Mass: 128.99814143
• SMILES: [nH]1c(cccc1=O)Cl
• Canonical SMILES: Clc1cccc(=O)[nH]1
• InChI: InChI=1S/C5H4ClNO/c6-4-2-1-3-5(8)7-4/h1-3H,(H,7,8)
• InChIKey: CLNNBQDAAGDAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-chloro-1H-pyridin-2-one
• Synonyms: 6-chloro-1,2-dihydropyridin-2-one; 6-Chloropyridin-2(1H)-one

Database IDs

• CAS Number: 16879-02-0
• MDL Number: MFCD00006278
• PubChem SID: 164327346
• PubChem CID: 85621

CALCULATED PROPERTIES

• Acid pKa: 9.212196
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.68609846
• LogD (pH = 7.4): 0.6802942
• Log P: 0.68617314
• Molar Refractivity: 42.8955 cm^3
• Polarizability: 11.828865 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.337

Product Information

• Purity: 95%; 98%