2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 270124
• Molecular Formular: C11H7NO4S
• Molecular Mass: 249.24258
• Monoisotopic Mass: 249.00957871
• SMILES: c1(sc(nc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H7NO4S/c13-11(14)9-4-12-10(17-9)6-1-2-7-8(3-6)16-5-15-7/h1-4H,5H2,(H,13,14)
• InChIKey: KLDNNIFPEQVRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07376772
• PubChem SID: 164326034
• PubChem CID: 43156437

CALCULATED PROPERTIES

• Acid pKa: 3.2302084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18369772
• LogD (pH = 7.4): -1.3708676
• Log P: 2.0700645
• Molar Refractivity: 69.1752 cm^3
• Polarizability: 23.289963 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.766

Product Information

• Purity: 95%