3-[chloro(hydroxy)alumanyl]-1-(2,5-dioxoimidazolidin-4-yl)urea; alumanetriol

• ChemBase ID: 110528
• Molecular Formular: C4H9Al2ClN4O7
• Molecular Mass: 314.552936
• Monoisotopic Mass: 313.97905359
• SMILES: O[Al](O)O.O[Al](Cl)NC(=O)NC1NC(=O)NC1=O
• Canonical SMILES: O[Al](NC(=O)NC1NC(=O)NC1=O)Cl.O[Al](O)O
• InChI: InChI=1S/C4H6N4O3.2Al.ClH.4H2O/c5-3(10)6-1-2(9)8-4(11)7-1;;;;;;;/h1H,(H5,5,6,7,8,9,10,11);;;1H;4*1H2/q;2*+3;;;;;/p-6
• InChIKey: IMZDRXBSGZPLDE-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[chloro(hydroxy)alumanyl]-1-(2,5-dioxoimidazolidin-4-yl)urea; alumanetriol
• IUPAC Traditional name: 3-[chloro(hydroxy)alumanyl]-1-(2,5-dioxoimidazolidin-4-yl)urea; aluminium hydroxide
• Synonyms: ALUMINUM CHLOROHYDROXYALLANTOINATE

Database IDs

• CAS Number: 1317-25-5
• PubChem SID: 162096179
• PubChem CID: 44135361

CALCULATED PROPERTIES

• Acid pKa: 8.578771
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): -2.5837457
• LogD (pH = 7.4): -3.9049633
• Log P: -1.9303
• Molar Refractivity: 39.9234 cm^3
• Polarizability: 17.676754 Å^3
• Polar Surface Area: 119.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215409

MP Biomedicals Rare Chemical collection