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

• ChemBase ID: 75423
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: n1c(c2ccc(cc2)OC)c(c(s1)C(=O)OC)N
• Canonical SMILES: COc1ccc(cc1)c1nsc(c1N)C(=O)OC
• InChI: InChI=1S/C12H12N2O3S/c1-16-8-5-3-7(4-6-8)10-9(13)11(18-14-10)12(15)17-2/h3-6H,13H2,1-2H3
• InChIKey: YYHKNECMRVXILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-amino-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxylate
• Synonyms: Methyl 4-amino-3-(4-methoxyphenyl)isothiazole-5-carboxylate 97%

Database IDs

• CAS Number: 82424-54-2
• MDL Number: MFCD07776955
• PubChem SID: 162040341
• PubChem CID: 13073188

CALCULATED PROPERTIES

• Acid pKa: 17.739883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7752528
• LogD (pH = 7.4): 2.775254
• Log P: 2.775254
• Molar Refractivity: 69.7362 cm^3
• Polarizability: 27.154781 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant