2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 272548
• Molecular Formular: C12H9NO4S
• Molecular Mass: 263.26916
• Monoisotopic Mass: 263.02522877
• SMILES: c1(nc(sc1)c1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H9NO4S/c14-12(15)8-6-18-11(13-8)7-1-2-9-10(5-7)17-4-3-16-9/h1-2,5-6H,3-4H2,(H,14,15)
• InChIKey: CDLVCRVTSGOFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07376245
• PubChem SID: 164328458
• PubChem CID: 20994072

CALCULATED PROPERTIES

• Acid pKa: 3.1770923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08810688
• LogD (pH = 7.4): -1.236493
• Log P: 2.2133746
• Molar Refractivity: 74.2096 cm^3
• Polarizability: 25.112347 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.925

Product Information

• Purity: 95%