ethyl 4-(4-methoxyphenyl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 54717
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: n1c(scc1c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C13H13NO3S/c1-3-17-13(15)12-14-11(8-18-12)9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3
• InChIKey: XOHMQJLCGMBICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-methoxyphenyl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(4-methoxyphenyl)-1,3-thiazole-2-carboxylate
• Synonyms: Ethyl 4-(4-methoxyphenyl)-1,3-thiazole-2-carboxylate; 4-(4-METHOXY-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 886366-42-3
• MDL Number: MFCD06797359
• PubChem SID: 162059480
• PubChem CID: 24730328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0452728
• LogD (pH = 7.4): 3.0452728
• Log P: 3.0452728
• Molar Refractivity: 68.7449 cm^3
• Polarizability: 27.856895 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%