2-chloro-3-nitropyridin-4-amine

• ChemBase ID: 67126
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1(c(c(ccn1)N)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1c(N)ccnc1Cl
• InChI: InChI=1S/C5H4ClN3O2/c6-5-4(9(10)11)3(7)1-2-8-5/h1-2H,(H2,7,8)
• InChIKey: PDQAWJXOYURKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitropyridin-4-amine
• IUPAC Traditional name: 2-chloro-3-nitropyridin-4-amine
• Synonyms: 2-Chloro-3-nitropyridin-4-amine; 4-Amino-2-chloro-3-nitropyridine

Database IDs

• CAS Number: 2789-25-5
• MDL Number: MFCD07368898
• PubChem SID: 162032862
• PubChem CID: 10965014

CALCULATED PROPERTIES

• Acid pKa: 19.822897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3408393
• LogD (pH = 7.4): 1.3408533
• Log P: 1.3408535
• Molar Refractivity: 40.7881 cm^3
• Polarizability: 14.5866165 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%