2-propyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 281113
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(sc(nc1)CCC)C(=O)O
• Canonical SMILES: CCCc1ncc(s1)C(=O)O
• InChI: InChI=1S/C7H9NO2S/c1-2-3-6-8-4-5(11-6)7(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: IOSZDNOGOPHEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-propyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-propyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00865742
• PubChem SID: 180666644
• PubChem CID: 65773

CALCULATED PROPERTIES

• Acid pKa: 3.2703328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54913396
• LogD (pH = 7.4): -1.7478187
• Log P: 1.5714334
• Molar Refractivity: 41.9753 cm^3
• Polarizability: 15.98933 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%