2-(pyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 120882
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: n1c(scc1C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)c1csc(n1)N1CCCC1
• InChI: InChI=1S/C8H10N2O2S/c11-7(12)6-5-13-8(9-6)10-3-1-2-4-10/h5H,1-4H2,(H,11,12)
• InChIKey: KALABIYZPKXBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(pyrrolidin-1-yl)thiazole-4-carboxylic acid

Database IDs

• PubChem SID: 162215235
• PubChem CID: 46784126

CALCULATED PROPERTIES

• Acid pKa: 3.9244652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28973603
• LogD (pH = 7.4): -1.3281308
• Log P: 1.8735632
• Molar Refractivity: 49.5935 cm^3
• Polarizability: 18.338573 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true