lithium(1+) ion 2-(morpholin-4-ylmethyl)benzoate

• ChemBase ID: 78596
• Molecular Formular: C12H14LiNO3
• Molecular Mass: 227.18546
• Monoisotopic Mass: 227.11337286
• SMILES: N1(CCOCC1)Cc1ccccc1C(=O)[O-].[Li+]
• Canonical SMILES: [O-]C(=O)c1ccccc1CN1CCOCC1.[Li+]
• InChI: InChI=1S/C12H15NO3.Li/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);/q;+1/p-1
• InChIKey: PKLIDBHLNQBFTO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-(morpholin-4-ylmethyl)benzoate
• IUPAC Traditional name: lithium(1+) ion 2-(morpholin-4-ylmethyl)benzoate; LithoTab 2-(morpholin-4-ylmethyl)benzoate
• Synonyms: lithium 2-(morpholinomethyl)benzoate; Lithium 2-(morpholin-4-ylmethyl)benzoate, tech

Database IDs

• CAS Number: 904696-60-2
• MDL Number: MFCD08690277
• PubChem SID: 162043359
• PubChem CID: 23713561

CALCULATED PROPERTIES

• Acid pKa: 3.1414654
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2855109
• LogD (pH = 7.4): -1.6504105
• Log P: -1.2827436
• Molar Refractivity: 71.7685 cm^3
• Polarizability: 23.26861 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300(dec.)°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: TECH