4-methyl-3-nitropyridin-2-amine

• ChemBase ID: 13771
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1cnc(c(c1C)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1c(C)ccnc1N
• InChI: InChI=1S/C6H7N3O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3,(H2,7,8)
• InChIKey: IKMZGACFMXZAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 4-methyl-3-nitropyridin-2-amine
• Synonyms: 4-Methyl-3-nitro-2-pyridinamine; (4-Methyl-3-nitropyridin-2-yl)amine; NSC 52453; 4-methyl-3-nitropyridin-2-amine; 2-Amino-4-methyl-3-nitropyridine; 2-Amino-4-methyl-3-nitropyridine; 2-Amino-3-nitro-4-picoline; 4-Methyl-3-nitro-pyridin-2-ylamine; 2-氨基-4-甲基-3-硝基吡啶; 2-氨基-3-硝基-4-甲基吡啶

Database IDs

• CAS Number: 6635-86-5
• EC Number: 000-000-0
• MDL Number: MFCD00006315
• Beilstein Number: 139111
• PubChem SID: 24857424; 24846192; 160977078
• PubChem CID: 243166

CALCULATED PROPERTIES

• Acid pKa: 16.2507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6204606
• LogD (pH = 7.4): 1.6244593
• Log P: 1.6245105
• Molar Refractivity: 40.2767 cm^3
• Polarizability: 14.275876 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-138°C; 136-140 °C(lit.); 136-140°C; 139 - 141°C; 139-141°C
• Hydrophobicity(logP): -0.797

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: ≥97.0% (NT); 95%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H7N3O2

DETAILS

Sigma Aldrich - 290084

Packaging
5, 25 g in glass bottle