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

• ChemBase ID: 64483
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: s1c(c(nc1Br)C(=O)OC)C
• Canonical SMILES: Cc1sc(nc1C(=O)OC)Br
• InChI: InChI=1S/C6H6BrNO2S/c1-3-4(5(9)10-2)8-6(7)11-3/h1-2H3
• InChIKey: YMKSUNUZQDIVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56355-61-4
• MDL Number: MFCD14702517
• PubChem SID: 162030222
• PubChem CID: 22493969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5312936
• LogD (pH = 7.4): 2.5312939
• Log P: 2.5312939
• Molar Refractivity: 45.6008 cm^3
• Polarizability: 17.548243 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%