6-chloro-2-nitropyridin-3-ol

• ChemBase ID: 289548
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: Oc1ccc(Cl)nc1[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(n1)[N+](=O)[O-])O
• InChI: InChI=1S/C5H3ClN2O3/c6-4-2-1-3(9)5(7-4)8(10)11/h1-2,9H
• InChIKey: GTCNAHJEWXSQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-nitropyridin-3-ol
• IUPAC Traditional name: 6-chloro-2-nitropyridin-3-ol
• Synonyms: 6-Chloro-2-nitropyridin-3-ol

Database IDs

• CAS Number: 887471-39-8
• PubChem SID: 180675079
• PubChem CID: 53427716

CALCULATED PROPERTIES

• Acid pKa: 5.622132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5755315
• LogD (pH = 7.4): 0.4541631
• Log P: 1.8106717
• Molar Refractivity: 38.3821 cm^3
• Polarizability: 14.090763 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%