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

• ChemBase ID: 64783
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: s1c(c(nc1Br)C(=O)OC)CCC
• Canonical SMILES: CCCc1sc(nc1C(=O)OC)Br
• InChI: InChI=1S/C8H10BrNO2S/c1-3-4-5-6(7(11)12-2)10-8(9)13-5/h3-4H2,1-2H3
• InChIKey: UTAVAGGVTNODOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1120214-96-1
• MDL Number: MFCD11706993
• PubChem SID: 162030522
• PubChem CID: 37819221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4204311
• LogD (pH = 7.4): 3.4204311
• Log P: 3.4204311
• Molar Refractivity: 54.7258 cm^3
• Polarizability: 21.124424 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%