2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 101959
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: c1(sc(nc1C)c1cc2c(OCC2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C13H11NO3S/c1-7-11(13(15)16)18-12(14-7)9-2-3-10-8(6-9)4-5-17-10/h2-3,6H,4-5H2,1H3,(H,15,16)
• InChIKey: DCXMMNGTUXDRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 690632-04-3
• MDL Number: MFCD01313483
• PubChem SID: 162088572
• PubChem CID: 2798545

CALCULATED PROPERTIES

• Acid pKa: 3.0793374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06527011
• LogD (pH = 7.4): -1.0047678
• Log P: 2.4604187
• Molar Refractivity: 77.7726 cm^3
• Polarizability: 26.070822 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%