2-chloro-1,4-dihydropyridin-4-one

• ChemBase ID: 294466
• Molecular Formular: C5H4ClNO
• Molecular Mass: 129.54436
• Monoisotopic Mass: 128.99814143
• SMILES: O=c1cc(Cl)[nH]cc1
• Canonical SMILES: O=c1cc[nH]c(c1)Cl
• InChI: InChI=1S/C5H4ClNO/c6-5-3-4(8)1-2-7-5/h1-3H,(H,7,8)
• InChIKey: VBEHFOMFHUQAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-chloro-1H-pyridin-4-one
• Synonyms: 2-Chloro-4-hydroxypyridine

Database IDs

• CAS Number: 17368-12-6
• MDL Number: MFCD01646108
• PubChem SID: 180679997
• PubChem CID: 87010

CALCULATED PROPERTIES

• Acid pKa: 11.931209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9430627
• LogD (pH = 7.4): 0.9430507
• Log P: 0.94306284
• Molar Refractivity: 42.4666 cm^3
• Polarizability: 11.829244 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%