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

• ChemBase ID: 803677
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: N(C(=O)OCc1ccccc1)Cc1nc(ccn1)C=O
• Canonical SMILES: O=Cc1ccnc(n1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H13N3O3/c18-9-12-6-7-15-13(17-12)8-16-14(19)20-10-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,16,19)
• InChIKey: DBMZDXMUULYYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.012592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3379283
• LogD (pH = 7.4): 2.3379276
• Log P: 2.3379285
• Molar Refractivity: 72.5852 cm^3
• Polarizability: 27.483292 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%