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

• ChemBase ID: 266084
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(sc(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(s1)C
• InChI: InChI=1S/C6H7NO2S/c1-4-7-3-5(10-4)6(8)9-2/h3H,1-2H3
• InChIKey: WJPVCUYKYLWTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-methyl-1,3-thiazole-5-carboxylate
• Synonyms: methyl 2-methyl-1,3-thiazole-5-carboxylate; Methyl 2-methylthiazole-5-carboxylate

Database IDs

• CAS Number: 53233-90-2
• MDL Number: MFCD14635883
• PubChem SID: 164321994
• PubChem CID: 21427465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8909862
• LogD (pH = 7.4): 0.8910193
• Log P: 0.8910197
• Molar Refractivity: 37.5165 cm^3
• Polarizability: 14.406473 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.076

Product Information

• Purity: 95%; 95+%