2-(4-hydroxy-2-phenyl-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 43690
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: n1c(sc(c1O)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1sc(nc1O)c1ccccc1
• InChI: InChI=1S/C11H9NO3S/c13-9(14)6-8-10(15)12-11(16-8)7-4-2-1-3-5-7/h1-5,15H,6H2,(H,13,14)
• InChIKey: NOTOFOSPABEIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-2-phenyl-1,3-thiazol-5-yl)acetic acid
• IUPAC Traditional name: (4-hydroxy-2-phenyl-1,3-thiazol-5-yl)acetic acid
• Synonyms: 2-(4-Hydroxy-2-phenyl-1,3-thiazol-5-yl)acetic acid; 5-(Carboxymethyl)-2-phenyl-1,3-thiazol-4-ol; (5-Carboxymethyl)-4-hydroxy-2-phenyl-1,3-thiazole; (4-Hydroxy-2-phenyl-1,3-thiazol-5-yl)acetic acid

Database IDs

• CAS Number: 133834-03-4
• MDL Number: MFCD08689717
• PubChem SID: 162048453
• PubChem CID: 10537711

CALCULATED PROPERTIES

• Acid pKa: 4.4046135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5905337
• LogD (pH = 7.4): -0.16854782
• Log P: 2.7178888
• Molar Refractivity: 69.7541 cm^3
• Polarizability: 23.21248 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 200 (dec) °C; 196-200°C(dec); 196-200(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%