2-methoxy-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 804920
• Molecular Formular: C5H5NO3S
• Molecular Mass: 159.1631
• Monoisotopic Mass: 158.99901403
• SMILES: s1c(ncc1C(=O)O)OC
• Canonical SMILES: COc1ncc(s1)C(=O)O
• InChI: InChI=1S/C5H5NO3S/c1-9-5-6-2-3(10-5)4(7)8/h2H,1H3,(H,7,8)
• InChIKey: GXPOIOYVYNLHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-methoxy-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-METHOXY-5-THIAZOLECARBOXYLIC ACID

Database IDs

• CAS Number: 716362-09-3

CALCULATED PROPERTIES

• Acid pKa: 3.2266555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3036076
• LogD (pH = 7.4): -2.4920006
• Log P: 0.9486397
• Molar Refractivity: 34.2432 cm^3
• Polarizability: 13.212816 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%