methyl 2-bromo-5-(propan-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 64275
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: c1(c(sc(n1)Br)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C(C)C)Br
• InChI: InChI=1S/C8H10BrNO2S/c1-4(2)6-5(7(11)12-3)10-8(9)13-6/h4H,1-3H3
• InChIKey: AQOIWGWWWPVWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-(propan-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-bromo-5-isopropyl-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-bromo-4-(methoxycarbonyl)-5-(prop-2-yl)-1,3-thiazole; Methyl 2-bromo-5-isopropyl-1,3-thiazole-4-carboxylate; Methyl 2-bromo-5-isopropylthiazole-4-carboxylate

Database IDs

• CAS Number: 81569-28-0
• MDL Number: MFCD09265507
• PubChem SID: 162030014
• PubChem CID: 9878433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2628815
• LogD (pH = 7.4): 3.2628815
• Log P: 3.2628815
• Molar Refractivity: 54.5964 cm^3
• Polarizability: 21.12439 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
• TSCA Listed: false

Product Information

• Purity: 95%