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

• ChemBase ID: 244291
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: c1(c(ncs1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1scnc1C1CC1
• InChI: InChI=1S/C7H7NO2S/c9-7(10)6-5(4-1-2-4)8-3-11-6/h3-4H,1-2H2,(H,9,10)
• InChIKey: WKJZCJVCVKTKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19282048
• PubChem SID: 164300201
• PubChem CID: 71695492

CALCULATED PROPERTIES

• Acid pKa: 3.235357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.914278
• LogD (pH = 7.4): -2.1064744
• Log P: 1.3332273
• Molar Refractivity: 40.2974 cm^3
• Polarizability: 15.285237 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%