potassium 2-[2-(4-chlorophenoxymethyl)-1H-1,3-benzodiazol-1-yl]acetate

• ChemBase ID: 233025
• Molecular Formular: C16H12ClKN2O3
• Molecular Mass: 354.82938
• Monoisotopic Mass: 354.01735161
• SMILES: n1(c(nc2c1cccc2)COc1ccc(Cl)cc1)CC(=O)[O-].[K+]
• Canonical SMILES: Clc1ccc(cc1)OCc1nc2c(n1CC(=O)[O-])cccc2.[K+]
• InChI: InChI=1S/C16H13ClN2O3.K/c17-11-5-7-12(8-6-11)22-10-15-18-13-3-1-2-4-14(13)19(15)9-16(20)21;/h1-8H,9-10H2,(H,20,21);/q;+1/p-1
• InChIKey: VAWMKZLZPGTMND-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[2-(4-chlorophenoxymethyl)-1H-1,3-benzodiazol-1-yl]acetate
• IUPAC Traditional name: potassium 2-[2-(4-chlorophenoxymethyl)-1,3-benzodiazol-1-yl]acetate
• Synonyms: potassium {2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-1-yl}acetate

Database IDs

• MDL Number: MFCD06671613
• PubChem SID: 164288935
• PubChem CID: 23672770

CALCULATED PROPERTIES

• Acid pKa: 3.5782905
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.446131
• LogD (pH = 7.4): -0.061502527
• Log P: 2.178545
• Molar Refractivity: 91.9945 cm^3
• Polarizability: 32.696995 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.675

Product Information

• Purity: 95%