sodium 2-methoxy-1,3-thiazole-5-carboxylate

• ChemBase ID: 72038
• Molecular Formular: C5H4NNaO3S
• Molecular Mass: 181.14493
• Monoisotopic Mass: 180.98095827
• SMILES: c1(sc(nc1)OC)C(=O)[O-].[Na+]
• Canonical SMILES: COc1ncc(s1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C5H5NO3S.Na/c1-9-5-6-2-3(10-5)4(7)8;/h2H,1H3,(H,7,8);/q;+1/p-1
• InChIKey: BVEQLACUVYMNGW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methoxy-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: sodium 2-methoxy-1,3-thiazole-5-carboxylate
• Synonyms: Sodium 2-methoxy-1,3-thiazole-5-carboxylate

Database IDs

• PubChem SID: 162104032
• PubChem CID: 71299959

CALCULATED PROPERTIES

• Acid pKa: 3.2266555
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3036076
• LogD (pH = 7.4): -2.4920006
• Log P: 0.9486397
• Molar Refractivity: 45.0803 cm^3
• Polarizability: 13.095316 Å^3
• Polar Surface Area: 62.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT