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

• ChemBase ID: 64125
• Molecular Formular: C5H4BrNO2S
• Molecular Mass: 222.05976
• Monoisotopic Mass: 220.91461137
• SMILES: c1(nc(sc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1csc(n1)Br
• InChI: InChI=1S/C5H4BrNO2S/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3
• InChIKey: YOWKNNKTQWCYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 170235-26-4
• MDL Number: MFCD06659908
• PubChem SID: 162029864
• PubChem CID: 2763213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.885433
• LogD (pH = 7.4): 1.885433
• Log P: 1.885433
• Molar Refractivity: 40.5445 cm^3
• Polarizability: 15.840793 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C

Safety Information

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

Product Information

• Purity: 96%; 98%