2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 42355
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: n1c(scc1CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1scc(n1)CC(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-16-10-4-2-8(3-5-10)12-13-9(7-17-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: HWRQFRXTBPYUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid; 2-(4-Methoxyphenyl)thiazole-4-acetic acid; 2-[2-(4-Methoxyphenyl)-1,3-thiazol-4-yl]-acetic acid; 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid; 2-(2-(4-methoxyphenyl)thiazol-4-yl)acetic acid; 2-(4-甲氧基苯基)噻唑-4-羧酸

Database IDs

• CAS Number: 23353-14-2
• MDL Number: MFCD01316979
• PubChem SID: 162047118
• PubChem CID: 738083

CALCULATED PROPERTIES

• Acid pKa: 4.154158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.145148
• LogD (pH = 7.4): -0.5515305
• Log P: 2.5227363
• Molar Refractivity: 73.7668 cm^3
• Polarizability: 25.110617 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C; 109 - 111°C
• Hydrophobicity(logP): 1.876

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: >95%; 95%; 97%