tert-butyl N-[(2,4-dimethoxyphenyl)methyl]carbamate

• ChemBase ID: 242008
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: C(=O)(NCc1c(cc(cc1)OC)OC)OC(C)(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)15-9-10-6-7-11(17-4)8-12(10)18-5/h6-8H,9H2,1-5H3,(H,15,16)
• InChIKey: CJFXJAIZVMXYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
• Synonyms: tert-butyl N-[(2,4-dimethoxyphenyl)methyl]carbamate

Database IDs

• MDL Number: MFCD21106254
• PubChem SID: 164297918
• PubChem CID: 63788699

CALCULATED PROPERTIES

• Acid pKa: 14.214403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.275769
• LogD (pH = 7.4): 2.275769
• Log P: 2.275769
• Molar Refractivity: 72.3308 cm^3
• Polarizability: 28.325272 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.855

Product Information

• Purity: 95%