4-methyl-5-nitropyridin-2-amine

• ChemBase ID: 22222
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(cnc(cc1C)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1C)N
• InChI: InChI=1S/C6H7N3O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,1H3,(H2,7,8)
• InChIKey: GRBBNZYMXKTQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-nitropyridin-2-amine
• IUPAC Traditional name: 4-methyl-5-nitropyridin-2-amine
• Synonyms: 2-Amino-4-methyl-5-nitropyridine; 2-Amino-4-methyl-5-nitropyridine; 4-methyl-5-nitropyridin-2-amine; 2-Amino-5-nitro-4-picoline; 4-Methyl-5-nitropyridin-2-amine; 2-氨基-4-甲基-5-硝基吡啶

Database IDs

• CAS Number: 21901-40-6
• EC Number: 000-000-0
• MDL Number: MFCD00010692
• Beilstein Number: 137695
• PubChem SID: 160985529; 24857425
• PubChem CID: 243165

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9731052
• LogD (pH = 7.4): 0.97449285
• Log P: 0.97451055
• Molar Refractivity: 40.2767 cm^3
• Polarizability: 14.2735615 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.782057

PROPERTIES

Physical Property

• Melting Point: 223-225 °C(lit.); 223-225°C; 223-225°C
• Hydrophobicity(logP): 0.538

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6H7N3O2

DETAILS

Sigma Aldrich - 290092

Packaging
1 g in glass bottle