2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 267335
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: n1c(scc1CC(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H11NO4S/c15-12(16)6-9-7-19-13(14-9)8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5,7H,3-4,6H2,(H,15,16)
• InChIKey: NELLHTACXPMELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD09721945
• PubChem SID: 164323245
• PubChem CID: 22687258

CALCULATED PROPERTIES

• Acid pKa: 3.8609915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5276561
• LogD (pH = 7.4): -1.0509257
• Log P: 2.0786946
• Molar Refractivity: 78.261 cm^3
• Polarizability: 26.942627 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%