4-hydrazinyl-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 276639
• Molecular Formular: C10H8F3N5
• Molecular Mass: 255.1992296
• Monoisotopic Mass: 255.07317994
• SMILES: c1(nc(cc(n1)C(F)(F)F)NN)c1ccncc1
• Canonical SMILES: NNc1nc(nc(c1)C(F)(F)F)c1ccncc1
• InChI: InChI=1S/C10H8F3N5/c11-10(12,13)7-5-8(18-14)17-9(16-7)6-1-3-15-4-2-6/h1-5H,14H2,(H,16,17,18)
• InChIKey: YRNQYVLNNVGNGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-hydrazinyl-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-hydrazinyl-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD19686246
• PubChem SID: 164332549
• PubChem CID: 54594283

CALCULATED PROPERTIES

• Acid pKa: 18.850418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3631275
• LogD (pH = 7.4): 2.3944137
• Log P: 2.3948271
• Molar Refractivity: 71.5984 cm^3
• Polarizability: 21.645327 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.787

Product Information

• Purity: 95%