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

• ChemBase ID: 64122
• Molecular Formular: C5H5BrN2O2S
• Molecular Mass: 237.0744
• Monoisotopic Mass: 235.92551041
• SMILES: c1(c(sc(n1)N)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1Br)N
• InChI: InChI=1S/C5H5BrN2O2S/c1-10-4(9)2-3(6)11-5(7)8-2/h1H3,(H2,7,8)
• InChIKey: KVUHCAXYWHQFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-bromothiazole-4-carboxylate; 2-Amino-5-bromo-4-(methoxycarbonyl)-1,3-thiazole; Methyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate 95%

Database IDs

• CAS Number: 850429-60-6
• MDL Number: MFCD00137990
• PubChem SID: 162029861
• PubChem CID: 2763212

CALCULATED PROPERTIES

• Acid pKa: 15.550236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6114182
• LogD (pH = 7.4): 1.6114383
• Log P: 1.6114385
• Molar Refractivity: 43.8761 cm^3
• Polarizability: 16.96997 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C

Safety Information

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

Product Information

• Purity: 96%; 98%