3-nitropyridin-4-amine

• ChemBase ID: 63377
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: c1(c(ccnc1)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnccc1N
• InChI: InChI=1S/C5H5N3O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H,(H2,6,7)
• InChIKey: IUPPEELMBOPLDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridin-4-amine
• IUPAC Traditional name: 3-nitropyridin-4-amine
• Synonyms: 4-Amino-3-nitropyridine; 3-Nitro-4-pyridinamine; 3-nitropyridin-4-amine; 4-Amino-3-nitropyridine; 3-Nitropyridin-4-amine; 4-氨基-3-硝基吡啶

Database IDs

• CAS Number: 1681-37-4
• EC Number: 000-000-0
• MDL Number: MFCD00160304
• Beilstein Number: 383710
• PubChem SID: 24883497; 162029116
• PubChem CID: 548803

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.494588
• LogD (pH = 7.4): 0.5163453
• Log P: 0.5166316
• Molar Refractivity: 34.922 cm^3
• Polarizability: 12.525269 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.652802

PROPERTIES

Physical Property

• Melting Point: 200-207°C; 201-205°C; 203-207 °C(lit.)
• Hydrophobicity(logP): 0.659

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 96%; 97%
• Empirical Formula (Hill Notation): C5H5N3O2

DETAILS

Sigma Aldrich - 646962

Packaging
1, 10 g in glass bottle