3-(2H-1,3-benzodioxole-5-amido)thiophene-2-carboxylic acid

• ChemBase ID: 263079
• Molecular Formular: C13H9NO5S
• Molecular Mass: 291.27926
• Monoisotopic Mass: 291.02014339
• SMILES: c1(c(NC(=O)c2cc3c(OCO3)cc2)ccs1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccsc1C(=O)O
• InChI: InChI=1S/C13H9NO5S/c15-12(14-8-3-4-20-11(8)13(16)17)7-1-2-9-10(5-7)19-6-18-9/h1-5H,6H2,(H,14,15)(H,16,17)
• InChIKey: HVMRZQRPAGGWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-amido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-amido)thiophene-2-carboxylic acid
• Synonyms: 3-(2H-1,3-benzodioxole-5-amido)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09050421
• PubChem SID: 164318989
• PubChem CID: 16777952

CALCULATED PROPERTIES

• Acid pKa: 3.5567718
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9718143
• LogD (pH = 7.4): -0.44934335
• Log P: 2.9088283
• Molar Refractivity: 71.5045 cm^3
• Polarizability: 26.56439 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.153

Product Information

• Purity: 95%