tert-butyl N-{[3-(hydroxymethyl)phenyl]methyl}carbamate

• ChemBase ID: 101785
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C(=O)(NCc1cc(CO)ccc1)OC(C)(C)C
• Canonical SMILES: OCc1cccc(c1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-8-10-5-4-6-11(7-10)9-15/h4-7,15H,8-9H2,1-3H3,(H,14,16)
• InChIKey: QNDFFICIIGQGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[3-(hydroxymethyl)phenyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[3-(hydroxymethyl)phenyl]methyl}carbamate
• Synonyms: (3-Hydroxymethyl-benzyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 226070-69-5
• MDL Number: MFCD06411554
• PubChem SID: 162088016
• PubChem CID: 2794814

CALCULATED PROPERTIES

• Acid pKa: 14.468694
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8237618
• LogD (pH = 7.4): 1.8237618
• Log P: 1.8237618
• Molar Refractivity: 66.2203 cm^3
• Polarizability: 25.732416 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%