2-(1,3-thiazol-4-ylmethoxy)benzoic acid

• ChemBase ID: 250124
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: c1(C(=O)O)c(OCc2ncsc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OCc1cscn1
• InChI: InChI=1S/C11H9NO3S/c13-11(14)9-3-1-2-4-10(9)15-5-8-6-16-7-12-8/h1-4,6-7H,5H2,(H,13,14)
• InChIKey: MYZZEPDHQMACJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-4-ylmethoxy)benzoic acid
• IUPAC Traditional name: 2-(1,3-thiazol-4-ylmethoxy)benzoic acid
• Synonyms: 2-(1,3-thiazol-4-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD07339279
• PubChem SID: 164306034
• PubChem CID: 7130681

CALCULATED PROPERTIES

• Acid pKa: 3.714555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14759384
• LogD (pH = 7.4): -1.3639848
• Log P: 1.8377832
• Molar Refractivity: 59.0762 cm^3
• Polarizability: 22.603714 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.705

Product Information

• Purity: 95%