N-methyl-3-nitro-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 8677
• Molecular Formular: C7H6F3N3O2
• Molecular Mass: 221.1366496
• Monoisotopic Mass: 221.04121111
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])NC)C(F)(F)F
• Canonical SMILES: CNc1ncc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H6F3N3O2/c1-11-6-5(13(14)15)2-4(3-12-6)7(8,9)10/h2-3H,1H3,(H,11,12)
• InChIKey: UFFBYIGPCGICNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-nitro-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-methyl-3-nitro-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 2-Methylamino-3-nitro-5-(trifluoromethyl)pyridine; 2-(Methylamino)-3-nitro-5-(trifluoromethyl)pyridine 97%; N2-methyl-3-nitro-5-(trifluoromethyl)pyridin-2-amine

Database IDs

• CAS Number: 175277-21-1
• MDL Number: MFCD00068118
• PubChem SID: 160971984
• PubChem CID: 2775319

CALCULATED PROPERTIES

• Acid pKa: 16.40112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2905788
• LogD (pH = 7.4): 2.2906408
• Log P: 2.2906418
• Molar Refractivity: 47.7068 cm^3
• Polarizability: 15.8428545 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%