benzyl N-[(4-chloropyrimidin-2-yl)methyl]carbamate

• ChemBase ID: 802009
• Molecular Formular: C13H12ClN3O2
• Molecular Mass: 277.70628
• Monoisotopic Mass: 277.06180432
• SMILES: N(C(=O)OCc1ccccc1)Cc1nc(ccn1)Cl
• Canonical SMILES: O=C(OCc1ccccc1)NCc1nccc(n1)Cl
• InChI: InChI=1S/C13H12ClN3O2/c14-11-6-7-15-12(17-11)8-16-13(18)19-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,16,18)
• InChIKey: OHBNBELKDQYRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(4-chloropyrimidin-2-yl)methyl]carbamate
• IUPAC Traditional name: benzyl N-[(4-chloropyrimidin-2-yl)methyl]carbamate
• Synonyms: BENZYL [(4-CHLOROPYRIMIDIN-2-YL)METHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.394987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7133055
• LogD (pH = 7.4): 2.713306
• Log P: 2.71331
• Molar Refractivity: 72.2525 cm^3
• Polarizability: 27.526648 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%