2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 244109
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: c1(c(nc(s1)COC)C)C(=O)O
• Canonical SMILES: COCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C7H9NO3S/c1-4-6(7(9)10)12-5(8-4)3-11-2/h3H2,1-2H3,(H,9,10)
• InChIKey: DSRGXKZFDRMHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD14529536
• PubChem SID: 164300019
• PubChem CID: 20088075

CALCULATED PROPERTIES

• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.038183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.926273
• LogD (pH = 7.4): -2.9676442
• Log P: 0.5023743
• Molar Refractivity: 43.7923 cm^3
• Polarizability: 16.747293 Å^3

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.628

Product Information

• Purity: 95%