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

• ChemBase ID: 64782
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: s1c(c(nc1Br)C(=O)OC)CC
• Canonical SMILES: COC(=O)c1nc(sc1CC)Br
• InChI: InChI=1S/C7H8BrNO2S/c1-3-4-5(6(10)11-2)9-7(8)12-4/h3H2,1-2H3
• InChIKey: YVZQQKSGEFCXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81569-46-2
• MDL Number: MFCD11706992
• PubChem SID: 162030521
• PubChem CID: 13015592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9758625
• LogD (pH = 7.4): 2.9758625
• Log P: 2.9758625
• Molar Refractivity: 50.1248 cm^3
• Polarizability: 19.332514 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%