3-[(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine

• ChemBase ID: 164263
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C1(CNC1)Cc1cc(c2c(c1)OCCO2)Cl
• Canonical SMILES: Clc1cc(CC2CNC2)cc2c1OCCO2
• InChI: InChI=1S/C12H14ClNO2/c13-10-4-8(3-9-6-14-7-9)5-11-12(10)16-2-1-15-11/h4-5,9,14H,1-3,6-7H2
• InChIKey: VGUDVDDHQADKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine
• IUPAC Traditional name: 3-[(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine
• Synonyms: 3-[(8-Chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine

Database IDs

• CAS Number: 937624-75-4
• PubChem SID: 162258398
• PubChem CID: 16780295

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3613389
• LogD (pH = 7.4): -0.9098614
• Log P: 1.8704298
• Molar Refractivity: 62.4644 cm^3
• Polarizability: 24.62557 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C365675

A 3-aryl substituted Azetidine (A813000).