2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 284417
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: c1(sc(nc1C)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)C1CCCC1
• InChI: InChI=1S/C10H13NO2S/c1-6-8(10(12)13)14-9(11-6)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,12,13)
• InChIKey: WZSPRJATXFKXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12807725
• PubChem SID: 180669948
• PubChem CID: 54595973

CALCULATED PROPERTIES

• Acid pKa: 3.105954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.040873587
• LogD (pH = 7.4): -1.1184177
• Log P: 2.3454294
• Molar Refractivity: 53.9401 cm^3
• Polarizability: 20.67265 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%