4-(1,3-thiazol-4-ylmethoxy)benzoic acid

• ChemBase ID: 250125
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: n1c(csc1)COc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1cscn1
• InChI: InChI=1S/C11H9NO3S/c13-11(14)8-1-3-10(4-2-8)15-5-9-6-16-7-12-9/h1-4,6-7H,5H2,(H,13,14)
• InChIKey: NJQRRSFGXSZIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-4-ylmethoxy)benzoic acid
• IUPAC Traditional name: 4-(1,3-thiazol-4-ylmethoxy)benzoic acid
• Synonyms: 4-(1,3-thiazol-4-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD07339280
• PubChem SID: 164306035
• PubChem CID: 7130683

CALCULATED PROPERTIES

• Acid pKa: 4.355639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7639801
• LogD (pH = 7.4): -0.9848714
• Log P: 1.9378953
• Molar Refractivity: 59.0762 cm^3
• Polarizability: 22.60107 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.135

Product Information

• Purity: 95%