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

• ChemBase ID: 86519
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: s1c(c(nc1c1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-3-16-13(15)11-9(2)14-12(17-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
• InChIKey: FYPLITQTMHJFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
• Synonyms: 5-(Ethoxycarbonyl)-4-methyl-2-phenyl-1,3-thiazole; Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 53715-64-3
• MDL Number: MFCD00141953
• PubChem SID: 162073635
• PubChem CID: 2743970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2809002
• LogD (pH = 7.4): 3.2809033
• Log P: 3.2809033
• Molar Refractivity: 77.5175 cm^3
• Polarizability: 26.423098 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C
• Partition Coefficient: 3.077
• Hydrophobicity(logP): 3.68

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 97%