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

• ChemBase ID: 278993
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(c(c(ns1)c1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1snc(c1N)c1ccccc1
• InChI: InChI=1S/C11H10N2O2S/c1-15-11(14)10-8(12)9(13-16-10)7-5-3-2-4-6-7/h2-6H,12H2,1H3
• InChIKey: BCLABDHRUQOVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-phenyl-1,2-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-amino-3-phenyl-1,2-thiazole-5-carboxylate
• Synonyms: methyl 4-amino-3-phenyl-1,2-thiazole-5-carboxylate; Methyl 4-amino-3-phenylisothiazole-5-carboxylate

Database IDs

• CAS Number: 82424-58-6
• MDL Number: MFCD12031084
• PubChem SID: 164334903
• PubChem CID: 13073192

CALCULATED PROPERTIES

• Acid pKa: 17.739342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9329243
• LogD (pH = 7.4): 2.9329255
• Log P: 2.9329255
• Molar Refractivity: 63.273 cm^3
• Polarizability: 24.626575 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.158

Product Information

• Purity: 95%; 95+%