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87166-64-1 molecular structure
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6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

ChemBase ID: 15186
Molecular Formular: C5H5N3O3
Molecular Mass: 155.1115
Monoisotopic Mass: 155.03309104
SMILES and InChIs

SMILES:
c1(c([nH]c(=O)[nH]c1=O)N)C=O
Canonical SMILES:
O=Cc1c(N)[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C5H5N3O3/c6-3-2(1-9)4(10)8-5(11)7-3/h1H,(H4,6,7,8,10,11)
InChIKey:
ATJXOYWILMXBMV-UHFFFAOYSA-N

Cite this record

CBID:15186 http://www.chembase.cn/molecule-15186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
IUPAC Traditional name
4-amino-2,6-dioxo-1,3-dihydropyrimidine-5-carbaldehyde
Synonyms
6-Amino-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbaldehyde
6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
CAS Number
87166-64-1
MDL Number
MFCD20502502
MFCD06011085
PubChem SID
160978493
PubChem CID
3159637

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159637 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.114152  H Acceptors
H Donor LogD (pH = 5.5) -1.9279679 
LogD (pH = 7.4) -1.9360754  Log P -1.9278635 
Molar Refractivity 44.0542 cm3 Polarizability 12.828816 Å3
Polar Surface Area 101.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-1.39 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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