2-(2,3-dichlorophenyl)azetidine hydrochloride

• ChemBase ID: 167158
• Molecular Formular: C9H10Cl3N
• Molecular Mass: 238.5414
• Monoisotopic Mass: 236.98788237
• SMILES: C1CNC1c1cccc(c1Cl)Cl.Cl
• Canonical SMILES: Clc1c(C2CCN2)cccc1Cl.Cl
• InChI: InChI=1S/C9H9Cl2N.ClH/c10-7-3-1-2-6(9(7)11)8-4-5-12-8;/h1-3,8,12H,4-5H2;1H
• InChIKey: NHALEEMILBRBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dichlorophenyl)azetidine hydrochloride
• IUPAC Traditional name: 2-(2,3-dichlorophenyl)azetidine hydrochloride
• Synonyms: 2-(2,3-Dichlorophenyl)azetidine Hydrochloride

Database IDs

• CAS Number: 777887-21-5
• PubChem SID: 162261291
• PubChem CID: 71315994

CALCULATED PROPERTIES

• Log P: 2.6878858
• Molar Refractivity: 51.4822 cm^3
• Polarizability: 20.418987 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.37012404
• LogD (pH = 7.4): 1.0684764

DETAILS

Toronto Research Chemicals - D435895

A 2-aryl substituted Azetidine (A813000) derivative used in the preparation of potential inhibitors of methionyl tRNA synthase.