dilithium(1+) ion 4-[(3-carboxylato-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate

• ChemBase ID: 108084
• Molecular Formular: C23H14Li2O6
• Molecular Mass: 400.23566
• Monoisotopic Mass: 400.11104727
• SMILES: [Li+].[Li+].Oc1c(Cc2c(O)c(cc3c2cccc3)C(=O)[O-])c2c(cccc2)cc1C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)[O-].[Li+].[Li+]
• InChI: InChI=1S/C23H16O6.2Li/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);;/q;2*+1/p-2
• InChIKey: WOVQWDBCQLVNRC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dilithium(1+) ion 4-[(3-carboxylato-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate
• IUPAC Traditional name: diLithoTab pamoate(2-)
• Synonyms: EMBONIC ACID

Database IDs

• CAS Number: 130-85-8
• PubChem SID: 162094157
• PubChem CID: 54689794

CALCULATED PROPERTIES

• Acid pKa: 2.3815763
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5700001
• LogD (pH = 7.4): -0.95232564
• Log P: 6.0520287
• Molar Refractivity: 128.844 cm^3
• Polarizability: 42.374653 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206020

MP Biomedicals Rare Chemical collection