lithium(1+) ion 2-(phenylformamido)acetate

• ChemBase ID: 108947
• Molecular Formular: C9H8LiNO3
• Molecular Mass: 185.10572
• Monoisotopic Mass: 185.06642267
• SMILES: [Li+].[O-]C(=O)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC(=O)[O-].[Li+]
• InChI: InChI=1S/C9H9NO3.Li/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12);/q;+1/p-1
• InChIKey: AICGKEYEKCPLSV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-(phenylformamido)acetate
• IUPAC Traditional name: LithoTab (benzoylamino)-acetate
• Synonyms: LITHIUM HIPPURATE

Database IDs

• CAS Number: 636-11-3
• PubChem SID: 162095038
• PubChem CID: 23677977

CALCULATED PROPERTIES

• Acid pKa: 3.591235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3782723
• LogD (pH = 7.4): -2.8205347
• Log P: 0.5255455
• Molar Refractivity: 56.9548 cm^3
• Polarizability: 17.291676 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209332

MP Biomedicals Rare Chemical collection