2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 264362
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: c1(nc(sc1)COC)C(=O)O
• Canonical SMILES: COCc1nc(cs1)C(=O)O
• InChI: InChI=1S/C6H7NO3S/c1-10-2-5-7-4(3-11-5)6(8)9/h3H,2H2,1H3,(H,8,9)
• InChIKey: PIAYLONXKHUMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09258843
• PubChem SID: 164320272
• PubChem CID: 28875553

CALCULATED PROPERTIES

• Acid pKa: 3.172859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6788391
• LogD (pH = 7.4): -2.8257709
• Log P: 0.62441504
• Molar Refractivity: 39.0447 cm^3
• Polarizability: 15.011566 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.629

Product Information

• Purity: 95%