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

• ChemBase ID: 95717
• Molecular Formular: C13H11F3N4O2
• Molecular Mass: 312.2472496
• Monoisotopic Mass: 312.08341027
• SMILES: n1c(c(cnc1NN)C(=O)OCc1ccccc1)C(F)(F)F
• Canonical SMILES: NNc1ncc(c(n1)C(F)(F)F)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H11F3N4O2/c14-13(15,16)10-9(6-18-12(19-10)20-17)11(21)22-7-8-4-2-1-3-5-8/h1-6H,7,17H2,(H,18,19,20)
• InChIKey: PFMNDBBXZIJINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: benzyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: Benzyl 2-hydrazino-4-(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD00729032
• PubChem SID: 162082366
• PubChem CID: 2780282

CALCULATED PROPERTIES

• Acid pKa: 14.2609005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0678859
• LogD (pH = 7.4): 3.0701425
• Log P: 3.111813
• Molar Refractivity: 74.6146 cm^3
• Polarizability: 26.381226 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant