2-(dimethyl-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 87056
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: n1c(C)sc(c1CC(=O)O)C
• Canonical SMILES: Cc1sc(nc1CC(=O)O)C
• InChI: InChI=1S/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10)
• InChIKey: FFPWICPYXBDRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (dimethyl-1,3-thiazol-4-yl)acetic acid
• Synonyms: 4-(Carboxymethyl)-2,5-dimethyl-1,3-thiazole; (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid; 2-(dimethyl-1,3-thiazol-4-yl)acetic acid; 2-(2,5-Dimethylthiazol-4-yl)acetic acid; 2-(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid

Database IDs

• CAS Number: 306937-38-2
• MDL Number: MFCD02677725
• PubChem SID: 162074172
• PubChem CID: 2747583

CALCULATED PROPERTIES

• Acid pKa: 3.0966866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17790112
• LogD (pH = 7.4): -1.5184655
• Log P: 0.8619762
• Molar Refractivity: 41.699 cm^3
• Polarizability: 15.914699 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113°C
• Hydrophobicity(logP): 0.706

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%; 97%