2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoic acid

• ChemBase ID: 42218
• Molecular Formular: C11H8ClNO3S
• Molecular Mass: 269.70412
• Monoisotopic Mass: 268.9913418
• SMILES: c1(ncc(s1)COc1c(C(=O)O)cccc1)Cl
• Canonical SMILES: Clc1ncc(s1)COc1ccccc1C(=O)O
• InChI: InChI=1S/C11H8ClNO3S/c12-11-13-5-7(17-11)6-16-9-4-2-1-3-8(9)10(14)15/h1-5H,6H2,(H,14,15)
• InChIKey: ZPDAGJCCVJCZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoic acid
• IUPAC Traditional name: 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoic acid
• Synonyms: 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzenecarboxylic acid; 2-[(2-Chloro-1,3-thiazol-5-yl)methoxy]-benzenecarboxylic acid

Database IDs

• CAS Number: 886360-91-4
• MDL Number: MFCD05663801
• PubChem SID: 162046981
• PubChem CID: 2764321

CALCULATED PROPERTIES

• Acid pKa: 3.7091608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.11277
• LogD (pH = 7.4): -0.3989451
• Log P: 2.902877
• Molar Refractivity: 64.4084 cm^3
• Polarizability: 24.660664 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 131 °C; 130-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%