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3051-09-0 molecular structure
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5-[(6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)imino]-1,3-diazinane-2,4,6-trione amine

ChemBase ID: 80981
Molecular Formular: C8H8N6O6
Molecular Mass: 284.18572
Monoisotopic Mass: 284.05053201
SMILES and InChIs

SMILES:
N1C(=O)NC(=O)C(=Nc2c([nH]c(=O)[nH]c2=O)O)C1=O.N
Canonical SMILES:
O=C1NC(=O)C(=Nc2c(O)[nH]c(=O)[nH]c2=O)C(=O)N1.N
InChI:
InChI=1S/C8H5N5O6.H3N/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17;/h(H2,10,11,14,15,18)(H3,12,13,16,17,19);1H3
InChIKey:
LJYRLGOJYKPILZ-UHFFFAOYSA-N

Cite this record

CBID:80981 http://www.chembase.cn/molecule-80981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)imino]-1,3-diazinane-2,4,6-trione amine
IUPAC Traditional name
5-[(4-hydroxy-2,6-dioxo-1,3-dihydropyrimidin-5-yl)imino]-1,3-diazinane-2,4,6-trione amine
Synonyms
Ammonium 5,5'-nitrilodibarbiturate
Ammonium perpurate
Murexide
5,5′-Nitrilodibarbituric acid monoammonium salt
Ammonium purpurate
Murexide
5,5′-次氮基二巴比妥酸 单铵盐
红紫酸铵
紫脲酸铵
CAS Number
3051-09-0
EC Number
221-266-6
MDL Number
MFCD00012777
Beilstein Number
3831445
PubChem SID
162068100
24860059
24853333
PubChem CID
14453351
Color Index Number
56085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14453351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.711488  H Acceptors
H Donor LogD (pH = 5.5) -1.865533 
LogD (pH = 7.4) -3.595558  Log P -1.6559759 
Molar Refractivity 64.6793 cm3 Polarizability 20.601446 Å3
Polar Surface Area 166.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
Absorption Wavelength
λmax 525 nm expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
ACS reagent expand Show data source
for complexometry expand Show data source
Suitability
passes test for complexometric indicator expand Show data source
passes test for suitability for complexometry expand Show data source
Empirical Formula (Hill Notation)
C8H8N6O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33414 external link
General description
Visit our Titration Center to learn more.
Sigma Aldrich - 222461 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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