methyl 1,3-thiazole-4-carboxylate

• ChemBase ID: 64342
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: c1(ncsc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cscn1
• InChI: InChI=1S/C5H5NO2S/c1-8-5(7)4-2-9-3-6-4/h2-3H,1H3
• InChIKey: KUWWRNNYEYGSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 1,3-thiazole-4-carboxylate
• Synonyms: Methyl thiazole-4-carboxylate; 4-(Methoxycarbonyl)-1,3-thiazole; Methyl 1,3-thiazole-4-carboxylate 97%; Methyl 4-thiazolecarboxylate

Database IDs

• CAS Number: 59418-09-6
• MDL Number: MFCD06410940
• PubChem SID: 162030081
• PubChem CID: 2773414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.82136476
• LogD (pH = 7.4): 0.8213659
• Log P: 0.8213659
• Molar Refractivity: 32.9197 cm^3
• Polarizability: 12.663505 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%