methyl 2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 39892
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: c1(c(sc(n1)N)c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1c1ccc(cc1)Cl)N
• InChI: InChI=1S/C11H9ClN2O2S/c1-16-10(15)8-9(17-11(13)14-8)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14)
• InChIKey: KMZCBFMFOJXUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 127918-92-7
• MDL Number: MFCD06200914
• PubChem SID: 161003199
• PubChem CID: 2763352

CALCULATED PROPERTIES

• Acid pKa: 16.613394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9243836
• LogD (pH = 7.4): 2.9246626
• Log P: 2.9246662
• Molar Refractivity: 66.8185 cm^3
• Polarizability: 26.527817 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240 °C; 238-240°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%