3-iodo-5-nitropyridin-4-ol

• ChemBase ID: 32439
• Molecular Formular: C5H3IN2O3
• Molecular Mass: 265.99339
• Monoisotopic Mass: 265.91883997
• SMILES: c1(cncc(c1O)[N+](=O)[O-])I
• Canonical SMILES: [O-][N+](=O)c1cncc(c1O)I
• InChI: InChI=1S/C5H3IN2O3/c6-3-1-7-2-4(5(3)9)8(10)11/h1-2H,(H,7,9)
• InChIKey: IRCVFNRJFRGRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-nitropyridin-4-ol
• IUPAC Traditional name: 3-iodo-5-nitropyridin-4-ol
• Synonyms: 3-Iodo-5-nitropyridin-4-ol; 3-Iodo-5-nitropyridin-4-ol

Database IDs

• CAS Number: 1072140-97-6
• MDL Number: MFCD11052833
• PubChem SID: 160995746
• PubChem CID: 45361729

CALCULATED PROPERTIES

• Acid pKa: 6.184633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2420276
• LogD (pH = 7.4): 0.25436294
• Log P: 1.3209367
• Molar Refractivity: 45.565 cm^3
• Polarizability: 17.56144 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3IN2O3

DETAILS

Sigma Aldrich - ADE000440

Other Notes
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