tert-butyl N-[1-(2-hydroxyphenyl)propyl]carbamate

• ChemBase ID: 273436
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C(=O)(NC(c1c(O)cccc1)CC)OC(C)(C)C
• Canonical SMILES: CCC(c1ccccc1O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO3/c1-5-11(10-8-6-7-9-12(10)16)15-13(17)18-14(2,3)4/h6-9,11,16H,5H2,1-4H3,(H,15,17)
• InChIKey: MSIBEWINXMLEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-hydroxyphenyl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-hydroxyphenyl)propyl]carbamate
• Synonyms: tert-butyl N-[1-(2-hydroxyphenyl)propyl]carbamate

Database IDs

• MDL Number: MFCD18785473
• PubChem SID: 164329346
• PubChem CID: 54592839

CALCULATED PROPERTIES

• Acid pKa: 9.198491
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2265573
• LogD (pH = 7.4): 3.2198331
• Log P: 3.2266438
• Molar Refractivity: 70.3281 cm^3
• Polarizability: 27.562073 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.968

Product Information

• Purity: 95%