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

• ChemBase ID: 233954
• Molecular Formular: C16H13KN2O3
• Molecular Mass: 320.38432
• Monoisotopic Mass: 320.05632397
• SMILES: n1(c(nc2c1cccc2)COc1ccccc1)CC(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)Cn1c(COc2ccccc2)nc2c1cccc2.[K+]
• InChI: InChI=1S/C16H14N2O3.K/c19-16(20)10-18-14-9-5-4-8-13(14)17-15(18)11-21-12-6-2-1-3-7-12;/h1-9H,10-11H2,(H,19,20);/q;+1/p-1
• InChIKey: QBIXNZBZNQAUSP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]acetate
• IUPAC Traditional name: potassium 2-[2-(phenoxymethyl)-1,3-benzodiazol-1-yl]acetate
• Synonyms: potassium [2-(phenoxymethyl)-1H-benzimidazol-1-yl]acetate

Database IDs

• MDL Number: MFCD06671625
• PubChem SID: 164289864
• PubChem CID: 23696696

CALCULATED PROPERTIES

• Acid pKa: 3.7249467
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9868433
• LogD (pH = 7.4): -0.5909233
• Log P: 1.6660312
• Molar Refractivity: 87.1897 cm^3
• Polarizability: 30.83573 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.178

Product Information

• Purity: 95%