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

• ChemBase ID: 70790
• Molecular Formular: C5H4ClNO2
• Molecular Mass: 145.54376
• Monoisotopic Mass: 144.99305605
• SMILES: c1(=O)c(c(cc[nH]1)O)Cl
• Canonical SMILES: Oc1cc[nH]c(=O)c1Cl
• InChI: InChI=1S/C5H4ClNO2/c6-4-3(8)1-2-7-5(4)9/h1-2H,(H2,7,8,9)
• InChIKey: IJLSWPCDJFTTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-4-hydroxy-1H-pyridin-2-one
• Synonyms: 3-Chloro-4-hydroxypyridin-2(1H)-one

Database IDs

• CAS Number: 103792-81-0
• MDL Number: MFCD11101041
• PubChem SID: 162036500
• PubChem CID: 54682528

CALCULATED PROPERTIES

• Acid pKa: 8.908759
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.27846673
• LogD (pH = 7.4): 0.26552415
• Log P: 0.27863398
• Molar Refractivity: 34.7289 cm^3
• Polarizability: 12.531867 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%