6-[(2R)-2-carboxy-2-(thiophen-3-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid disodium hydride

• ChemBase ID: 312768
• Molecular Formular: C15H16N2Na2O6S2
• Molecular Mass: 430.40688
• Monoisotopic Mass: 430.0245168
• SMILES: N12C(C(SC1C(C2=O)NC(=O)[C@@H](c1cscc1)C(=O)O)(C)C)C(=O)O.[Na].[Na]
• Canonical SMILES: O=C([C@@H](c1cscc1)C(=O)O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C.[Na].[Na]
• InChI: InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/t7-,8?,9?,12?;;/m1../s1
• InChIKey: IPRJTUDVZGEREZ-GDPYOGLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R)-2-carboxy-2-(thiophen-3-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid disodium hydride
• IUPAC Traditional name: 6-[(2R)-2-carboxy-2-(thiophen-3-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid disodium hydride
• Synonyms: Ticarcillin sodium

Database IDs

• CAS Number: 29457-07-6

CALCULATED PROPERTIES

• Acid pKa: 3.0920584
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1756372
• LogD (pH = 7.4): -5.9742513
• Log P: 0.5957988
• Molar Refractivity: 87.9253 cm^3
• Polarizability: 34.58174 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sodium