2-nitropyridin-3-amine

• ChemBase ID: 67293
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: c1(c(cccn1)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ncccc1N
• InChI: InChI=1S/C5H5N3O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H,6H2
• InChIKey: GZBKVUGZEAJYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitropyridin-3-amine
• IUPAC Traditional name: 2-nitropyridin-3-amine
• Synonyms: 2-Nitropyridin-3-amine; 2-Nitro-3-pyridinamine; 3-Amino-2-nitropyridine; 3-Amino-2-nitropyridine; 3-氨基-2-硝基吡啶

Database IDs

• CAS Number: 13269-19-7
• EC Number: 236-260-9
• MDL Number: MFCD00044102
• Beilstein Number: 124467
• PubChem SID: 162033029
• PubChem CID: 83281

CALCULATED PROPERTIES

• Acid pKa: 19.033464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1110891
• LogD (pH = 7.4): 1.1110891
• Log P: 1.1110891
• Molar Refractivity: 35.2355 cm^3
• Polarizability: 12.537893 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°C; 191-193°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 97%