2-[2-(2,3-dichlorophenyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 263501
• Molecular Formular: C15H10Cl2N2O2
• Molecular Mass: 321.1581
• Monoisotopic Mass: 320.01193293
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: OC(=O)Cn1c(nc2c1cccc2)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H10Cl2N2O2/c16-10-5-3-4-9(14(10)17)15-18-11-6-1-2-7-12(11)19(15)8-13(20)21/h1-7H,8H2,(H,20,21)
• InChIKey: PSKJEMKESYNBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,3-dichlorophenyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(2,3-dichlorophenyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: 2-[2-(2,3-dichlorophenyl)-1H-1,3-benzodiazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD13196098
• PubChem SID: 164319411
• PubChem CID: 43349168

CALCULATED PROPERTIES

• Acid pKa: 3.7537072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5761168
• LogD (pH = 7.4): 1.0108955
• Log P: 3.1615975
• Molar Refractivity: 90.661 cm^3
• Polarizability: 32.881588 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 4.127

Product Information

• Purity: 95%