alumanyl 2-aminoacetate dihydrate

• ChemBase ID: 1195
• Molecular Formular: C2H8AlNO4
• Molecular Mass: 137.070758
• Monoisotopic Mass: 137.02687137
• SMILES: [Al]OC(=O)CN.O.O
• Canonical SMILES: NCC(=O)O[Al].O.O
• InChI: InChI=1S/C2H5NO2.Al.2H2O/c3-1-2(4)5;;;/h1,3H2,(H,4,5);;2*1H2/q;+1;;/p-1
• InChIKey: RBNPZEHAODHBPZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: alumanyl 2-aminoacetate dihydrate
• IUPAC Traditional name: alumanyl 2-aminoacetate dihydrate
• Synonyms: Dihydroxyaluminium

Database IDs

• CAS Number: 13682-92-3
• PubChem SID: 160964657; 46505934
• PubChem CID: 18502861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1983184
• LogD (pH = 7.4): 0.28276017
• Log P: 0.4902
• Molar Refractivity: 15.0758 cm^3
• Polarizability: 8.59894 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.85 [YOKEL,RA & MCNAMARA,PJ (1988)]

DETAILS

DrugBank - DB01375

• Drug Groups: approved
• Description: Aluminium monostearate is an organic compound which is a salt of stearic acid and aluminium. It has the molecular formula Al(OH)2C18H35O2. It is also referred to as dihydroxyaluminium or dihydroxy(stearato)aluminium.; ; It is used to form gels in the packaging of pharmaceuticals, and in the preparation of colors for cosmetics. It is usually safe in commercial products, but aluminium may accumulate in the body.
• External Links: Wikipedia