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

• ChemBase ID: 88517
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: s1c(nc(c1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)C1CC1
• InChI: InChI=1S/C7H7NO2S/c9-7(10)6-8-5(3-11-6)4-1-2-4/h3-4H,1-2H2,(H,9,10)
• InChIKey: WAAIEZKJACRUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1083274-67-2
• PubChem SID: 162075460
• PubChem CID: 51063804

CALCULATED PROPERTIES

• Acid pKa: 2.9586568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92308384
• LogD (pH = 7.4): -1.9011232
• Log P: 1.5783328
• Molar Refractivity: 39.9905 cm^3
• Polarizability: 15.288948 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant