2-[2-(4-methylphenoxymethyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 251945
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: n1c(CC(=O)O)csc1COc1ccc(cc1)C
• Canonical SMILES: OC(=O)Cc1csc(n1)COc1ccc(cc1)C
• InChI: InChI=1S/C13H13NO3S/c1-9-2-4-11(5-3-9)17-7-12-14-10(8-18-12)6-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
• InChIKey: VVYWQVAACSCOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylphenoxymethyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4-methylphenoxymethyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD06858052
• PubChem SID: 164307855
• PubChem CID: 4980640

CALCULATED PROPERTIES

• Acid pKa: 3.7324476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0326729
• LogD (pH = 7.4): -0.4868712
• Log P: 2.809027
• Molar Refractivity: 67.646 cm^3
• Polarizability: 26.215927 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%