ethyl 2-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 298937
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: Oc1cc(ccc1)c1sc(c(n1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1cccc(c1)O
• InChI: InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-5-4-6-10(15)7-9/h4-7,15H,3H2,1-2H3
• InChIKey: RBLKTMVSJHHLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: 2-(3-Hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-(3-hydroxyphenyl)-4-methylthiazole-5-carboxylate; 2-(3-羟基苯基)-4-甲基噻唑-5-羧酸乙酯

Database IDs

• MDL Number: MFCD20265360
• PubChem SID: 180684468
• PubChem CID: 57495753

CALCULATED PROPERTIES

• Acid pKa: 9.463815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9772882
• LogD (pH = 7.4): 2.9736283
• Log P: 2.977338
• Molar Refractivity: 79.4984 cm^3
• Polarizability: 27.046108 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%