tert-butyl N-benzyl-N-(2-hydroxyethyl)carbamate

• ChemBase ID: 50813
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C(=O)(N(Cc1ccccc1)CCO)OC(C)(C)C
• Canonical SMILES: OCCN(C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15(9-10-16)11-12-7-5-4-6-8-12/h4-8,16H,9-11H2,1-3H3
• InChIKey: LBYKHAZJINITAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-benzyl-N-(2-hydroxyethyl)carbamate
• IUPAC Traditional name: tert-butyl N-benzyl-N-(2-hydroxyethyl)carbamate
• Synonyms: tert-Butyl N-benzyl-N-(2-hydroxyethyl)carbamate

Database IDs

• CAS Number: 121496-39-7
• MDL Number: MFCD14155817
• PubChem SID: 162055576
• PubChem CID: 10753247

CALCULATED PROPERTIES

• Acid pKa: 15.569241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1246858
• LogD (pH = 7.4): 2.1246858
• Log P: 2.1246858
• Molar Refractivity: 70.5934 cm^3
• Polarizability: 27.578255 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%