2-chloro-3-nitropyridin-4-ol

• ChemBase ID: 293627
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: Oc1c([N+](=O)[O-])c(Cl)ncc1
• Canonical SMILES: [O-][N+](=O)c1c(O)ccnc1Cl
• InChI: InChI=1S/C5H3ClN2O3/c6-5-4(8(10)11)3(9)1-2-7-5/h1-2H,(H,7,9)
• InChIKey: RGJVVCCIZKLJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitropyridin-4-ol
• IUPAC Traditional name: 2-chloro-3-nitropyridin-4-ol
• Synonyms: 2-Chloro-3-nitropyridin-4-ol

Database IDs

• CAS Number: 629655-23-8
• MDL Number: MFCD07778466
• PubChem SID: 180679158
• PubChem CID: 45789635

CALCULATED PROPERTIES

• Acid pKa: 6.708145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1908646
• LogD (pH = 7.4): 0.49940866
• Log P: 1.2162141
• Molar Refractivity: 38.0686 cm^3
• Polarizability: 14.115049 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%