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

• ChemBase ID: 814439
• Molecular Formular: C5H5ClN2O2S
• Molecular Mass: 192.6234
• Monoisotopic Mass: 191.97602609
• SMILES: s1c(nc(c1C(=O)OC)N)Cl
• Canonical SMILES: COC(=O)c1sc(nc1N)Cl
• InChI: InChI=1S/C5H5ClN2O2S/c1-10-4(9)2-3(7)8-5(6)11-2/h7H2,1H3
• InChIKey: XJEGTQDOGZSFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2-chloro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-amino-2-chloro-1,3-thiazole-5-carboxylate
• Synonyms: methyl 4-amino-2-chlorothiazole-5-carboxylate

Database IDs

• CAS Number: 1196147-20-2

CALCULATED PROPERTIES

• Acid pKa: 16.026272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0975008
• LogD (pH = 7.4): 2.0975008
• Log P: 2.0975008
• Molar Refractivity: 43.1156 cm^3
• Polarizability: 15.9174185 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%