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

• ChemBase ID: 247017
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: c1(sc(nc1C)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)C1CCCCC1
• InChI: InChI=1S/C11H15NO2S/c1-7-9(11(13)14)15-10(12-7)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,13,14)
• InChIKey: JIDVCEPMJHOXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10007074
• PubChem SID: 164302927
• PubChem CID: 23020345

CALCULATED PROPERTIES

• Acid pKa: 3.105954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40369508
• LogD (pH = 7.4): -0.6738491
• Log P: 2.789998
• Molar Refractivity: 58.5411 cm^3
• Polarizability: 22.500366 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.45

Product Information

• Purity: 95%