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1317-25-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:110528 http://www.chembase.cn/molecule-110528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1317-25-5
PubChem SID
162096179
PubChem CID
44135361

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215409 external link Add to cart Please log in.
Data Source Data ID
PubChem 44135361 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.578771  H Acceptors
H Donor LogD (pH = 5.5) -2.5837457 
LogD (pH = 7.4) -3.9049633  Log P -1.9303 
Molar Refractivity 39.9234 cm3 Polarizability 17.676754 Å3
Polar Surface Area 119.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215409 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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