methyl 3-hydroxy-1,2-thiazole-5-carboxylate

• ChemBase ID: 173802
• Molecular Formular: C5H5NO3S
• Molecular Mass: 159.1631
• Monoisotopic Mass: 158.99901403
• SMILES: c1(cc(ns1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ns1)O
• InChI: InChI=1S/C5H5NO3S/c1-9-5(8)3-2-4(7)6-10-3/h2H,1H3,(H,6,7)
• InChIKey: JIVHGUBSIXQWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-1,2-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-1,2-thiazole-5-carboxylate
• Synonyms: 2,3-Dihydro-3-oxo-5-isothiazolecarboxylic Acid Methyl Ester; Methyl-3-hydroxyisothiazole-5-carboxylate

Database IDs

• CAS Number: 100241-89-2
• PubChem SID: 164229712
• PubChem CID: 10773244

CALCULATED PROPERTIES

• Acid pKa: 6.703921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3442225
• LogD (pH = 7.4): 0.65988916
• Log P: 1.3696679
• Molar Refractivity: 36.1028 cm^3
• Polarizability: 13.368062 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol (Sparingly)
• Apperance: Off-White to Yellow Solid
• Melting Point: 171-174°C

Safety Information

• Storage Condition: Refrigerator