benzyl N-(1-hydroxypropan-2-yl)carbamate

• ChemBase ID: 799215
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: N(C(=O)OCc1ccccc1)C(CO)C
• Canonical SMILES: OCC(NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C11H15NO3/c1-9(7-13)12-11(14)15-8-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,12,14)
• InChIKey: AFPHMHSLDRPUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(1-hydroxypropan-2-yl)carbamate
• IUPAC Traditional name: benzyl N-(1-hydroxypropan-2-yl)carbamate
• Synonyms: benzyl 1-hydroxypropan-2-ylcarbamate

Database IDs

• CAS Number: 87905-97-3

CALCULATED PROPERTIES

• Acid pKa: 14.314873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.263625
• LogD (pH = 7.4): 1.2636249
• Log P: 1.263625
• Molar Refractivity: 56.3099 cm^3
• Polarizability: 22.061943 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%