4-chloro-5-nitropyridin-2-amine

• ChemBase ID: 159934
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1(cnc(cc1Cl)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1Cl)N
• InChI: InChI=1S/C5H4ClN3O2/c6-3-1-5(7)8-2-4(3)9(10)11/h1-2H,(H2,7,8)
• InChIKey: LHFAJLRJEULFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-nitropyridin-2-amine
• IUPAC Traditional name: 4-chloro-5-nitropyridin-2-amine
• Synonyms: 4-Chloro-5-nitro-2-pyridinamine; 4-Chloro-5-nitropyridine-2-amine; 2-Amino-4-chloro-5-nitropyridine; 4-Chloro-5-nitropyridin-2-amine

Database IDs

• CAS Number: 24484-96-6
• PubChem SID: 162254069
• PubChem CID: 5150686

CALCULATED PROPERTIES

• Acid pKa: 19.64217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0651121
• LogD (pH = 7.4): 1.0651336
• Log P: 1.0651338
• Molar Refractivity: 40.0403 cm^3
• Polarizability: 14.534535 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethyl Acetate; Hot Ethanol; Hot Methanol
• Apperance: Brown Solid
• Melting Point: 240-242°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%; 98%