5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 80631
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: n1c(cc(c2csc(n2)C)o1)C(=O)O
• Canonical SMILES: Cc1scc(n1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C8H6N2O3S/c1-4-9-6(3-14-4)7-2-5(8(11)12)10-13-7/h2-3H,1H3,(H,11,12)
• InChIKey: QAXQRHWAJNDTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(2-Methyl-1,3-thiazol-4-yl)isoxazole-3-carboxylic acid; 3-Carboxy-5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazole; 4-(3-Carboxy-1,2-oxazol-5-yl)-2-methyl-1,3-thiazole; 5-(2-methyl-1,3-thiazol-4-yl)-3-isoxazolecarboxylic acid

Database IDs

• CAS Number: 368870-05-7
• MDL Number: MFCD03086107
• PubChem SID: 162067751
• PubChem CID: 2776408

CALCULATED PROPERTIES

• Acid pKa: 3.9028037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49031112
• LogD (pH = 7.4): -2.0978024
• Log P: 1.1161587
• Molar Refractivity: 48.675 cm^3
• Polarizability: 19.268883 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Light Sensitive

Product Information

• Purity: 97%