3-chloro-N-methyl-5-nitropyridin-2-amine

• ChemBase ID: 43465
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: [N+](=O)(c1cc(c(nc1)NC)Cl)[O-]
• Canonical SMILES: CNc1ncc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H6ClN3O2/c1-8-6-5(7)2-4(3-9-6)10(11)12/h2-3H,1H3,(H,8,9)
• InChIKey: PCASSQBOCYLSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-methyl-5-nitropyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-methyl-5-nitropyridin-2-amine
• Synonyms: N-(3-Chloro-5-nitro-2-pyridinyl)-N-methylamine

Database IDs

• MDL Number: MFCD12025904
• PubChem SID: 162048228
• PubChem CID: 23112234

CALCULATED PROPERTIES

• Acid pKa: 18.16731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3668315
• LogD (pH = 7.4): 1.3668379
• Log P: 1.3668379
• Molar Refractivity: 46.5379 cm^3
• Polarizability: 16.328054 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%