2-[2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 268037
• Molecular Formular: C12H9NO4S
• Molecular Mass: 263.26916
• Monoisotopic Mass: 263.02522877
• SMILES: n1c(scc1CC(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H9NO4S/c14-11(15)4-8-5-18-12(13-8)7-1-2-9-10(3-7)17-6-16-9/h1-3,5H,4,6H2,(H,14,15)
• InChIKey: ZYUQPTVVOCTKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD11540611
• PubChem SID: 164323947
• PubChem CID: 43327447

CALCULATED PROPERTIES

• Acid pKa: 3.8399954
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61681736
• LogD (pH = 7.4): -0.9511279
• Log P: 2.186274
• Molar Refractivity: 73.0705 cm^3
• Polarizability: 25.112944 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%