ethyl N-[1-(4-chlorophenyl)-2-methylpropan-2-yl]carbamate

• ChemBase ID: 126633
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: Clc1ccc(cc1)CC(NC(=O)OCC)(C)C
• Canonical SMILES: CCOC(=O)NC(Cc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C13H18ClNO2/c1-4-17-12(16)15-13(2,3)9-10-5-7-11(14)8-6-10/h5-8H,4,9H2,1-3H3,(H,15,16)
• InChIKey: TZWKUQDQKPYNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[1-(4-chlorophenyl)-2-methylpropan-2-yl]carbamate
• IUPAC Traditional name: cloforex
• Synonyms: Cloforex

Database IDs

• CAS Number: 14261-75-7
• PubChem SID: 162220963
• PubChem CID: 26602
• CHEMBL: 1697686
• Chemspider ID: 24781
• Unique Ingredient Identifier: 2QJT5ZC1L6
• Wikipedia Title: Cloforex

CALCULATED PROPERTIES

• Acid pKa: 13.983577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4838176
• LogD (pH = 7.4): 3.4838173
• Log P: 3.4838176
• Molar Refractivity: 68.9642 cm^3
• Polarizability: 26.988165 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only