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

• ChemBase ID: 88462
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: s1cc(C(=O)O)nc1C1CC1
• Canonical SMILES: OC(=O)c1csc(n1)C1CC1
• InChI: InChI=1S/C7H7NO2S/c9-7(10)5-3-11-6(8-5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
• InChIKey: YSKWMYLRGKBHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 4-Carboxy-2-cyclopropyl-1,3-thiazole; 2-Cyclopropyl-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08060735
• PubChem SID: 162104618
• PubChem CID: 18771816

CALCULATED PROPERTIES

• Acid pKa: 3.1949644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7163099
• LogD (pH = 7.4): -1.8702952
• Log P: 1.5783328
• Molar Refractivity: 39.9905 cm^3
• Polarizability: 15.284206 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.774

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%