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

• ChemBase ID: 263007
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: n1c(CC(=O)O)csc1CC
• Canonical SMILES: CCc1nc(cs1)CC(=O)O
• InChI: InChI=1S/C7H9NO2S/c1-2-6-8-5(4-11-6)3-7(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: NZGFODMETHYSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-ethyl-1,3-thiazol-4-yl)acetic acid
• Synonyms: 2-(2-ethyl-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD11044192
• PubChem SID: 164318917
• PubChem CID: 43142320

CALCULATED PROPERTIES

• Acid pKa: 4.3468146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10163177
• LogD (pH = 7.4): -1.5883809
• Log P: 1.1072023
• Molar Refractivity: 41.2696 cm^3
• Polarizability: 15.989302 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%