5-[(dimethyl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxylic acid

• ChemBase ID: 31077
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: c1(c(onc1C)C)Cc1sc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(s1)Cc1c(C)noc1C
• InChI: InChI=1S/C11H11NO3S/c1-6-9(7(2)15-12-6)5-8-3-4-10(16-8)11(13)14/h3-4H,5H2,1-2H3,(H,13,14)
• InChIKey: DJFBZUOJSIVWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxylic acid
• Synonyms: 5-(3,5-Dimethyl-isoxazol-4-ylmethyl)-thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06803407
• PubChem SID: 160994384
• PubChem CID: 6492054

CALCULATED PROPERTIES

• Acid pKa: 3.3700233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3387884
• LogD (pH = 7.4): -0.9489656
• Log P: 2.2867317
• Molar Refractivity: 61.0626 cm^3
• Polarizability: 22.300222 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false