2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 237091
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: c1(c(nc(s1)C1CC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1c1ccccc1)C1CC1
• InChI: InChI=1S/C13H11NO2S/c15-13(16)11-10(8-4-2-1-3-5-8)14-12(17-11)9-6-7-9/h1-5,9H,6-7H2,(H,15,16)
• InChIKey: LTEWOOZGTYKUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378582
• PubChem SID: 164293001
• PubChem CID: 71695385

CALCULATED PROPERTIES

• Acid pKa: 3.2285426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1051612
• LogD (pH = 7.4): -0.08275581
• Log P: 3.3579977
• Molar Refractivity: 64.9108 cm^3
• Polarizability: 26.113379 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.872

Product Information

• Purity: 95%