2-[2-(propan-2-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 257417
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: n1c(scc1CC(=O)O)C(C)C
• Canonical SMILES: CC(c1scc(n1)CC(=O)O)C
• InChI: InChI=1S/C8H11NO2S/c1-5(2)8-9-6(4-12-8)3-7(10)11/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: QAHUPGYNFRCHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: (2-isopropyl-1,3-thiazol-4-yl)acetic acid
• Synonyms: (2-isopropyl-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD10007075
• PubChem SID: 164313327
• PubChem CID: 18758903

CALCULATED PROPERTIES

• Acid pKa: 4.3906846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7736544
• LogD (pH = 7.4): -0.9540002
• Log P: 1.7522013
• Molar Refractivity: 45.8441 cm^3
• Polarizability: 17.810888 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.185

Product Information

• Purity: 95%