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

• ChemBase ID: 70837
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: s1c(ncc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(s1)C
• InChI: InChI=1S/C6H7NO2S/c1-4-3-7-5(10-4)6(8)9-2/h3H,1-2H3
• InChIKey: RYIXYFPZODBRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79247-98-6
• MDL Number: MFCD01924773
• PubChem SID: 162036546
• PubChem CID: 817034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4589192
• LogD (pH = 7.4): 1.4589212
• Log P: 1.4589213
• Molar Refractivity: 37.8252 cm^3
• Polarizability: 14.411317 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%