3-chloro-5-nitropyridin-4-amine

• ChemBase ID: 68399
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1c(c(c(cn1)[N+](=O)[O-])N)Cl
• Canonical SMILES: [O-][N+](=O)c1cncc(c1N)Cl
• InChI: InChI=1S/C5H4ClN3O2/c6-3-1-8-2-4(5(3)7)9(10)11/h1-2H,(H2,7,8)
• InChIKey: IXJAZHZQIPPEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitropyridin-4-amine
• IUPAC Traditional name: 3-chloro-5-nitropyridin-4-amine
• Synonyms: 4-Amino-3-chloro-5-nitropyridine; 3-Chloro-5-Nitropyridine-4-aMine

Database IDs

• CAS Number: 89284-28-6
• MDL Number: MFCD14706168
• PubChem SID: 162034130
• PubChem CID: 45789999

CALCULATED PROPERTIES

• Acid pKa: 17.855928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1202344
• LogD (pH = 7.4): 1.1206707
• Log P: 1.1206763
• Molar Refractivity: 39.7268 cm^3
• Polarizability: 14.519923 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%