2-chloro-5-nitropyridin-4-amine

• ChemBase ID: 67127
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1(cc(c(cn1)[N+](=O)[O-])N)Cl
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1N)Cl
• InChI: InChI=1S/C5H4ClN3O2/c6-5-1-3(7)4(2-8-5)9(10)11/h1-2H,(H2,7,8)
• InChIKey: YKWBEPUOVBMENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2604-39-9
• MDL Number: MFCD09033797
• PubChem SID: 162032863
• PubChem CID: 10910058

CALCULATED PROPERTIES

• Acid pKa: 19.543116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.340849
• LogD (pH = 7.4): 1.3408535
• Log P: 1.3408535
• Molar Refractivity: 40.7881 cm^3
• Polarizability: 14.559814 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 98%