methyl 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetate

• ChemBase ID: 66526
• Molecular Formular: C6H5BrN2O3S
• Molecular Mass: 265.0845
• Monoisotopic Mass: 263.92042503
• SMILES: C(=O)(C(=O)c1nc(sc1Br)N)OC
• Canonical SMILES: COC(=O)C(=O)c1nc(sc1Br)N
• InChI: InChI=1S/C6H5BrN2O3S/c1-12-5(11)3(10)2-4(7)13-6(8)9-2/h1H3,(H2,8,9)
• InChIKey: IVRWHXFNQUHDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetate
• IUPAC Traditional name: methyl 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetate
• Synonyms: Methyl 2-(2-amino-5-bromothiazol-4-yl)-2-oxoacetate; (2-Amino-5-bromothiazol-4-yl)-oxoacetic acid methyl ester; (2-AMino-5-broMothiazol-4-yl)oxoacetic acid Methyl ester

Database IDs

• CAS Number: 914349-73-8
• MDL Number: MFCD07782037
• PubChem SID: 162032264
• PubChem CID: 45036904

CALCULATED PROPERTIES

• Acid pKa: 15.618597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7043777
• LogD (pH = 7.4): 1.70443
• Log P: 1.7044306
• Molar Refractivity: 48.8176 cm^3
• Polarizability: 18.968874 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%