4-nitropyridin-2-amine

• ChemBase ID: 76851
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: n1c(cc(cc1)[N+](=O)[O-])N
• Canonical SMILES: Nc1nccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H5N3O2/c6-5-3-4(8(9)10)1-2-7-5/h1-3H,(H2,6,7)
• InChIKey: DBDHHHBAZZYVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitropyridin-2-amine
• IUPAC Traditional name: 4-nitropyridin-2-amine
• Synonyms: 4-Nitropyridin-2-amine; 2-Amino-4-nitropyridine; 4-nitropyridin-2-amine

Database IDs

• CAS Number: 4487-50-7
• MDL Number: MFCD04114148
• PubChem SID: 162041753
• PubChem CID: 2762822

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46049434
• LogD (pH = 7.4): 0.46108165
• Log P: 0.46108916
• Molar Refractivity: 35.2355 cm^3
• Polarizability: 12.527809 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.325

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%; 98%