sodium 2-(pyrrolidin-1-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 72033
• Molecular Formular: C8H9N2NaO2S
• Molecular Mass: 220.22403
• Monoisotopic Mass: 220.02824282
• SMILES: n1c(scc1C(=O)[O-])N1CCCC1.[Na+]
• Canonical SMILES: [O-]C(=O)c1csc(n1)N1CCCC1.[Na+]
• InChI: InChI=1S/C8H10N2O2S.Na/c11-7(12)6-5-13-8(9-6)10-3-1-2-4-10;/h5H,1-4H2,(H,11,12);/q;+1/p-1
• InChIKey: DKVPSISHVOHEII-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(pyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: sodium 2-(pyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
• Synonyms: Sodium 2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD08060599
• PubChem SID: 162037268
• PubChem CID: 71299246

CALCULATED PROPERTIES

• Acid pKa: 3.9244652
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28973603
• LogD (pH = 7.4): -1.3281308
• Log P: 1.8735632
• Molar Refractivity: 60.4306 cm^3
• Polarizability: 18.221428 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT