4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoic acid

• ChemBase ID: 115905
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: n1c(csc1COc1ccc(C(=O)O)cc1)C(C)(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C15H17NO3S/c1-15(2,3)12-9-20-13(16-12)8-19-11-6-4-10(5-7-11)14(17)18/h4-7,9H,8H2,1-3H3,(H,17,18)
• InChIKey: CZZSSDXLXPZRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoic acid
• IUPAC Traditional name: 4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoic acid
• Synonyms: 4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD10001698
• PubChem SID: 162100768
• PubChem CID: 24251402

CALCULATED PROPERTIES

• Acid pKa: 4.353625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6852727
• LogD (pH = 7.4): 0.93666047
• Log P: 3.8604965
• Molar Refractivity: 77.2193 cm^3
• Polarizability: 29.847443 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.092

Product Information

• Purity: 95%