methyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 77651
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: n1c(C)sc(c1C(=O)OC)Br
• Canonical SMILES: COC(=O)c1nc(sc1Br)C
• InChI: InChI=1S/C6H6BrNO2S/c1-3-8-4(5(7)11-3)6(9)10-2/h1-2H3
• InChIKey: FINAXYSMTLVVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
• Synonyms: 5-Bromo-4-(methoxycarbonyl)-2-methyl-1,3-thiazole; Methyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 899897-21-3
• MDL Number: MFCD09265508
• PubChem SID: 162042523
• PubChem CID: 16427155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8791785
• LogD (pH = 7.4): 1.8791792
• Log P: 1.8791792
• Molar Refractivity: 44.1431 cm^3
• Polarizability: 17.50221 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold