(2E)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 253020
• Molecular Formular: C14H13NO3S
• Molecular Mass: 275.32292
• Monoisotopic Mass: 275.06161428
• SMILES: n1c(csc1C)COc1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1csc(n1)C
• InChI: InChI=1S/C14H13NO3S/c1-10-15-12(9-19-10)8-18-13-5-2-11(3-6-13)4-7-14(16)17/h2-7,9H,8H2,1H3,(H,16,17)/b7-4+
• InChIKey: HAXFDEBZRFATBW-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD08442318
• PubChem SID: 164308930
• PubChem CID: 16227572

CALCULATED PROPERTIES

• Acid pKa: 3.8635588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.882639
• LogD (pH = 7.4): -0.68676573
• Log P: 2.351747
• Molar Refractivity: 73.2626 cm^3
• Polarizability: 27.862534 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.769

Product Information

• Purity: 95%