1-(4-chlorophenyl)-2-methylpropan-2-yl 2-aminopropanoate

• ChemBase ID: 130319
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: Clc1ccc(cc1)CC(OC(=O)C(N)C)(C)C
• Canonical SMILES: CC(C(=O)OC(Cc1ccc(cc1)Cl)(C)C)N
• InChI: InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3
• InChIKey: FZSPJBYOKQPKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-methylpropan-2-yl 2-aminopropanoate
• IUPAC Traditional name: alaproclate
• Synonyms: Alaproclate

Database IDs

• CAS Number: 60719-82-6
• PubChem SID: 162224598
• PubChem CID: 2081
• ATC CODE: N06AB07
• CHEMBL: 36591
• Chemspider ID: 1997
• KEGG ID: D02787
• Unique Ingredient Identifier: C4R42570ZO
• Wikipedia Title: Alaproclate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0634214
• LogD (pH = 7.4): 2.6103787
• Log P: 2.8815134
• Molar Refractivity: 68.4958 cm^3
• Polarizability: 27.372486 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled