3-chloro-5-nitropyridin-2-amine

• ChemBase ID: 66546
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1(c(cc(cn1)[N+](=O)[O-])Cl)N
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)Cl)N
• InChI: InChI=1S/C5H4ClN3O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H,(H2,7,8)
• InChIKey: QVPFLVIBWRFJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitropyridin-2-amine
• IUPAC Traditional name: 3-chloro-5-nitropyridin-2-amine
• Synonyms: 2-Amino-3-chloro-5-nitropyridine

Database IDs

• CAS Number: 22353-35-1
• MDL Number: MFCD00160299
• PubChem SID: 162032284
• PubChem CID: 18988853

CALCULATED PROPERTIES

• Acid pKa: 17.764742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0651326
• LogD (pH = 7.4): 1.0651338
• Log P: 1.0651338
• Molar Refractivity: 40.0403 cm^3
• Polarizability: 14.521552 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+%