methyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 98067
• Molecular Formular: C7H7F3N4O2
• Molecular Mass: 236.1512896
• Monoisotopic Mass: 236.05211014
• SMILES: n1c(nc(c(c1)C(=O)OC)C(F)(F)F)NN
• Canonical SMILES: COC(=O)c1cnc(nc1C(F)(F)F)NN
• InChI: InChI=1S/C7H7F3N4O2/c1-16-5(15)3-2-12-6(14-11)13-4(3)7(8,9)10/h2H,11H2,1H3,(H,12,13,14)
• InChIKey: LIMNVGGTQCLNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: methyl 2-hydrazino-4-(trifluoromethyl)pyrimidine-5-carboxylate; Methyl 2-hydrazino-4-(trifluoromethyl)pyrimidine-5-carboxylate; 5-(Methoxycarbonyl)-4-(trifluoromethyl)pyrimidine-2-hydrazine 95%

Database IDs

• CAS Number: 175137-28-7
• MDL Number: MFCD00068147
• PubChem SID: 162084533
• PubChem CID: 2775256

CALCULATED PROPERTIES

• Acid pKa: 14.266704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3439494
• LogD (pH = 7.4): 1.3461953
• Log P: 1.3873398
• Molar Refractivity: 50.002 cm^3
• Polarizability: 17.12246 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%