tert-butyl N-[2-(1-hydroxyethyl)phenyl]carbamate

• ChemBase ID: 73535
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: OC(c1c(cccc1)NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccccc1C(O)C
• InChI: InChI=1S/C13H19NO3/c1-9(15)10-7-5-6-8-11(10)14-12(16)17-13(2,3)4/h5-9,15H,1-4H3,(H,14,16)
• InChIKey: KLGSSARUNBYCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(1-hydroxyethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(1-hydroxyethyl)phenyl]carbamate
• Synonyms: 1-(2-BOC-Aminophenyl)ethanol; 1-(2-Aminophenyl)ethanol, N-BOC protected

Database IDs

• CAS Number: 328956-56-5
• MDL Number: MFCD06660368
• PubChem SID: 162038454
• PubChem CID: 16740725

CALCULATED PROPERTIES

• Acid pKa: 12.736919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5334322
• LogD (pH = 7.4): 2.5334303
• Log P: 2.5334322
• Molar Refractivity: 67.5849 cm^3
• Polarizability: 25.721748 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful