tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate

• ChemBase ID: 66598
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C(Cc1ccc(cc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-11-6-4-10(5-7-11)8-9-15/h4-7,15H,8-9H2,1-3H3,(H,14,16)
• InChIKey: LVAACBVNZRPHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate
• Synonyms: N-Boc-2-(4-aminophenyl)ethanol

Database IDs

• CAS Number: 104060-23-3
• MDL Number: MFCD04974330
• PubChem SID: 162032335
• PubChem CID: 11413715

CALCULATED PROPERTIES

• Acid pKa: 13.121865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4055183
• LogD (pH = 7.4): 2.4055176
• Log P: 2.4055183
• Molar Refractivity: 67.9211 cm^3
• Polarizability: 25.64931 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%