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

• ChemBase ID: 55622
• Molecular Formular: C9H11N2NaO2S
• Molecular Mass: 234.25061
• Monoisotopic Mass: 234.04389288
• SMILES: c1(nc(sc1)CN1CCCC1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1csc(n1)CN1CCCC1.[Na+]
• InChI: InChI=1S/C9H12N2O2S.Na/c12-9(13)7-6-14-8(10-7)5-11-3-1-2-4-11;/h6H,1-5H2,(H,12,13);/q;+1/p-1
• InChIKey: WZUNHZBKVSZLOY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064650
• PubChem SID: 162060385
• PubChem CID: 56773656

CALCULATED PROPERTIES

• Acid pKa: 2.3542962
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6283633
• LogD (pH = 7.4): -1.8218344
• Log P: -1.6265373
• Molar Refractivity: 64.3984 cm^3
• Polarizability: 20.413061 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false