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

• ChemBase ID: 268582
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: n1c(scc1CC(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)Cc1csc(n1)C(C)(C)C
• InChI: InChI=1S/C9H13NO2S/c1-9(2,3)8-10-6(5-13-8)4-7(11)12/h5H,4H2,1-3H3,(H,11,12)
• InChIKey: AOJJREQRLZDBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180931
• PubChem SID: 164324492
• PubChem CID: 43142314

CALCULATED PROPERTIES

• Acid pKa: 4.4560814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4378102
• LogD (pH = 7.4): -0.31325588
• Log P: 2.3754802
• Molar Refractivity: 50.3451 cm^3
• Polarizability: 19.636337 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.584

Product Information

• Purity: 95%