2-propyl-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 143922
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: CCCc1nc(cs1)C(=O)O
• Canonical SMILES: CCCc1nc(cs1)C(=O)O
• InChI: InChI=1S/C7H9NO2S/c1-2-3-6-8-5(4-11-6)7(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: MBWVPULRFTYSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-propyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Propyl-1,3-thiazole-4-carboxylic acid; 2-propyl-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 769123-53-7
• MDL Number: MFCD09864422
• PubChem SID: 162238139
• PubChem CID: 18435762

CALCULATED PROPERTIES

• Acid pKa: 3.2004938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35020912
• LogD (pH = 7.4): -1.5048392
• Log P: 1.9436411
• Molar Refractivity: 41.8192 cm^3
• Polarizability: 15.98556 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H9NO2S

DETAILS

Sigma Aldrich - CBR00412

Other Notes
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Legal Information
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