dilithium(1+) ion 2-aminohexanedioate

• ChemBase ID: 303821
• Molecular Formular: C6H9Li2NO4
• Molecular Mass: 173.02196
• Monoisotopic Mass: 173.08516687
• SMILES: [Li+].[Li+].C(CC(C(=O)[O-])N)CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCCC(C(=O)[O-])N.[Li+].[Li+]
• InChI: InChI=1S/C6H11NO4.2Li/c7-4(6(10)11)2-1-3-5(8)9;;/h4H,1-3,7H2,(H,8,9)(H,10,11);;/q;2*+1/p-2
• InChIKey: IATUWKAPGXWFQN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dilithium(1+) ion 2-aminohexanedioate
• IUPAC Traditional name: dilithium(1+) ion α-aminoadipate
• Synonyms: DL-2-Aminoadipic acid lithium salt; Lithium DL-2-aminoadipate; DL-2-氨基己二酸锂

Database IDs

• MDL Number: MFCD06657665

CALCULATED PROPERTIES

• Acid pKa: 2.0144308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8650444
• LogD (pH = 7.4): -5.627056
• Log P: -2.799617
• Molar Refractivity: 57.5629 cm^3
• Polarizability: 14.260144 Å^3
• Polar Surface Area: 106.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%