2-(dimethyl-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 18500
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(sc(nc1C)C)CC(=O)O
• Canonical SMILES: Cc1nc(sc1CC(=O)O)C
• InChI: InChI=1S/C7H9NO2S/c1-4-6(3-7(9)10)11-5(2)8-4/h3H2,1-2H3,(H,9,10)
• InChIKey: VVEIGFCSKPLKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34272-65-6
• MDL Number: MFCD01681584
• PubChem SID: 160981807
• PubChem CID: 214799

CALCULATED PROPERTIES

• Acid pKa: 4.550462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51920944
• LogD (pH = 7.4): -2.2554817
• Log P: 0.33943975
• Molar Refractivity: 41.3903 cm^3
• Polarizability: 15.912592 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.898

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%