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

• ChemBase ID: 64416
• Molecular Formular: C5H4BrNO2S
• Molecular Mass: 222.05976
• Monoisotopic Mass: 220.91461137
• SMILES: c1(c(scn1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ncsc1Br
• InChI: InChI=1S/C5H4BrNO2S/c1-9-5(8)3-4(6)10-2-7-3/h2H,1H3
• InChIKey: AUJMFWXVFMHABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1,3-thiazole-4-carboxylate
• Synonyms: 5-Bromo-4-(methoxycarbonyl)-1,3-thiazole; Methyl 5-bromo-1,3-thiazole-4-carboxylate 97%; Methyl 5-bromothiazole-4-carboxylate

Database IDs

• CAS Number: 913836-22-3
• MDL Number: MFCD08275713
• PubChem SID: 162030155
• PubChem CID: 40787018

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7561144
• LogD (pH = 7.4): 1.7561145
• Log P: 1.7561145
• Molar Refractivity: 39.7024 cm^3
• Polarizability: 15.796673 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 98-101°C

Safety Information

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

Product Information

• Purity: 97%; 98%