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

• ChemBase ID: 41717
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(c(sc(n1)N)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1c1ccccc1)N
• InChI: InChI=1S/C11H10N2O2S/c1-15-10(14)8-9(16-11(12)13-8)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13)
• InChIKey: FKNMSTRVGQEASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 115174-39-5
• MDL Number: MFCD00454389
• PubChem SID: 162046480
• PubChem CID: 664327

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.320618
• Log P: 2.3206215
• Molar Refractivity: 62.0137 cm^3
• Polarizability: 24.630968 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.615704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.320338

PROPERTIES

Physical Property

• Melting Point: 223 - 225 °C; 223-225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%