5-nitropyridin-3-amine

• ChemBase ID: 68085
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: c1c(cc(cn1)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc(N)cnc1
• InChI: InChI=1S/C5H5N3O2/c6-4-1-5(8(9)10)3-7-2-4/h1-3H,6H2
• InChIKey: YRWMMPVSSQFMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyridin-3-amine
• IUPAC Traditional name: 5-nitropyridin-3-amine
• Synonyms: 5-Nitropyridin-3-amine

Database IDs

• CAS Number: 934-59-8
• MDL Number: MFCD04114212
• PubChem SID: 162033817
• PubChem CID: 2762893

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13337119
• LogD (pH = 7.4): -0.13336842
• Log P: -0.13336837
• Molar Refractivity: 34.922 cm^3
• Polarizability: 12.528113 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+%; 98%