3-methyl-5-nitropyridin-2-amine

• ChemBase ID: 22269
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(cnc(c(c1)C)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C)N
• InChI: InChI=1S/C6H7N3O2/c1-4-2-5(9(10)11)3-8-6(4)7/h2-3H,1H3,(H2,7,8)
• InChIKey: JLPYUDJJBGYXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitropyridin-2-amine
• IUPAC Traditional name: 3-methyl-5-nitropyridin-2-amine
• Synonyms: 2-Amino-3-methyl-5-nitropyridine; 2-Amino-3-methyl-5-nitropyridine; 3-methyl-5-nitropyridin-2-amine; 3-Methyl-5-nitro-pyridin-2-ylamine; 2-Amino-5-nitro-3-picoline; 2-氨基-3-甲基-5-硝基吡啶

Database IDs

• CAS Number: 18344-51-9
• EC Number: 000-000-0
• MDL Number: MFCD03095060
• Beilstein Number: 126947
• PubChem SID: 160985576
• PubChem CID: 2734446

CALCULATED PROPERTIES

• Acid pKa: 19.78604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97431815
• LogD (pH = 7.4): 0.9745081
• Log P: 0.97451055
• Molar Refractivity: 40.2767 cm^3
• Polarizability: 14.273933 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C; 255°C; 256-260 °C; 258-261°C; 258-261°C
• Hydrophobicity(logP): 0.774

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H7N3O2

DETAILS

Sigma Aldrich - 703974

Packaging
1, 5 g in glass bottle