disodium 2-benzylbutanedioate

• ChemBase ID: 111270
• Molecular Formular: C11H10Na2O4
• Molecular Mass: 252.17424
• Monoisotopic Mass: 252.03744736
• SMILES: [Na+].[Na+].[O-]C(=O)CC(Cc1ccccc1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(Cc1ccccc1)CC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C11H12O4.2Na/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8;;/h1-5,9H,6-7H2,(H,12,13)(H,14,15);;/q;2*+1/p-2
• InChIKey: YTURFRWGUCPGBA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-benzylbutanedioate
• IUPAC Traditional name: dipotassium benzylsuccinate
• Synonyms: Sodium Monobenzylsuccinate

Database IDs

• PubChem SID: 162106492
• PubChem CID: 44135712

CALCULATED PROPERTIES

• Acid pKa: 4.2465076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26896077
• LogD (pH = 7.4): -2.918143
• Log P: 1.722876
• Molar Refractivity: 74.4817 cm^3
• Polarizability: 20.378038 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218450

MP Biomedicals Rare Chemical collection