potassium 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

• ChemBase ID: 255479
• Molecular Formular: C8H9KN2O2S
• Molecular Mass: 236.33256
• Monoisotopic Mass: 236.00218022
• SMILES: N1(c2nccs2)C(C(=O)[O-])CCC1.[K+]
• Canonical SMILES: [O-]C(=O)C1CCCN1c1nccs1.[K+]
• InChI: InChI=1S/C8H10N2O2S.K/c11-7(12)6-2-1-4-10(6)8-9-3-5-13-8;/h3,5-6H,1-2,4H2,(H,11,12);/q;+1/p-1
• InChIKey: YFCHCMLKBPVOFA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: potassium 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
• Synonyms: potassium 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD09971595
• PubChem SID: 164311389
• PubChem CID: 42952489

CALCULATED PROPERTIES

• Acid pKa: 4.3265033
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.08573411
• LogD (pH = 7.4): -1.5849704
• Log P: 1.1012388
• Molar Refractivity: 59.3763 cm^3
• Polarizability: 18.228241 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -1.659

Product Information

• Purity: 95%