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

• ChemBase ID: 251795
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: n1c(csc1)COc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)OCc1cscn1
• InChI: InChI=1S/C11H9NO3S/c13-11(14)8-2-1-3-10(4-8)15-5-9-6-16-7-12-9/h1-4,6-7H,5H2,(H,13,14)
• InChIKey: IMILYUBILRHRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07692304
• PubChem SID: 164307705
• PubChem CID: 7131861

CALCULATED PROPERTIES

• Acid pKa: 3.8419487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27211723
• LogD (pH = 7.4): -1.306731
• Log P: 1.8562669
• Molar Refractivity: 59.0762 cm^3
• Polarizability: 22.601582 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.135

Product Information

• Purity: 95%