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

• ChemBase ID: 59998
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: n1c(scc1CC(=O)O)c1cc(ccc1)C
• Canonical SMILES: OC(=O)Cc1csc(n1)c1cccc(c1)C
• InChI: InChI=1S/C12H11NO2S/c1-8-3-2-4-9(5-8)12-13-10(7-16-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: DLMICSWBTHJZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(3-Methylphenyl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• CAS Number: 16441-29-5
• MDL Number: MFCD06655842
• PubChem SID: 162064761
• PubChem CID: 4962419

CALCULATED PROPERTIES

• Acid pKa: 4.6603265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.29172
• LogD (pH = 7.4): 0.51467544
• Log P: 3.1938288
• Molar Refractivity: 72.3448 cm^3
• Polarizability: 24.337618 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.355

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%