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

• ChemBase ID: 55539
• Molecular Formular: C10H13N2NaO2S
• Molecular Mass: 248.27719
• Monoisotopic Mass: 248.05954295
• SMILES: c1(nc(sc1)CN1CCCCC1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1csc(n1)CN1CCCCC1.[Na+]
• InChI: InChI=1S/C10H14N2O2S.Na/c13-10(14)8-7-15-9(11-8)6-12-4-2-1-3-5-12;/h7H,1-6H2,(H,13,14);/q;+1/p-1
• InChIKey: XXYHWQOMCATUQX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064646
• PubChem SID: 162060302
• PubChem CID: 56773612

CALCULATED PROPERTIES

• Acid pKa: 2.3514028
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1815752
• LogD (pH = 7.4): -1.4171063
• Log P: -1.1789675
• Molar Refractivity: 68.9994 cm^3
• Polarizability: 22.240187 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