2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

• ChemBase ID: 4561
• Molecular Formular: C14H7Cl2NO3
• Molecular Mass: 308.11628
• Monoisotopic Mass: 306.98029845
• SMILES: c1c2c(cc(c1)C(=O)O)oc(c1c(cccc1Cl)Cl)n2
• Canonical SMILES: Clc1cccc(c1c1nc2c(o1)cc(cc2)C(=O)O)Cl
• InChI: InChI=1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)
• InChIKey: XVNRKPCHMYOPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
• IUPAC Traditional name: 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
• Synonyms: 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID

Database IDs

• PubChem SID: 160967993; 99443378
• PubChem CID: 5327160

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7316396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4420536
• LogD (pH = 7.4): 0.9178526
• Log P: 4.210308
• Molar Refractivity: 84.6905 cm^3
• Polarizability: 30.230925 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.85
• LOG S: -4.03
• Solubility (Water): 2.87e-02 g/l

DETAILS

DrugBank - DB06907

Drug information: experimental