2-(oxolan-2-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 243571
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(nc(sc1)C1OCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)C1CCCO1
• InChI: InChI=1S/C8H9NO3S/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h4,6H,1-3H2,(H,10,11)
• InChIKey: KAZDULIBDQUOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20994537
• PubChem SID: 164299481
• PubChem CID: 65331232

CALCULATED PROPERTIES

• Acid pKa: 3.1723583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0614786
• LogD (pH = 7.4): -2.2080872
• Log P: 1.2421688
• Molar Refractivity: 46.331 cm^3
• Polarizability: 17.935106 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.773

Product Information

• Purity: 95%