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10070-92-5 molecular structure
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pyrimidine-5-carbaldehyde

ChemBase ID: 10501
Molecular Formular: C5H4N2O
Molecular Mass: 108.09806
Monoisotopic Mass: 108.03236276
SMILES and InChIs

SMILES:
n1cncc(c1)C=O
Canonical SMILES:
O=Cc1cncnc1
InChI:
InChI=1S/C5H4N2O/c8-3-5-1-6-4-7-2-5/h1-4H
InChIKey:
FREJAOSUHFGDBW-UHFFFAOYSA-N

Cite this record

CBID:10501 http://www.chembase.cn/molecule-10501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidine-5-carbaldehyde
IUPAC Traditional name
pyrimidine-5-carbaldehyde
Synonyms
Pyrimidine-5-carboxaldehyde
5-Formylpyrimidine
Pyrimidine-5-carbaldehyde 5-Formylpyrimidine
5-Pyrimidinecarboxaldehyde
Pyrimidine-5-carbaldehyde
CAS Number
10070-92-5
MDL Number
MFCD03426065
PubChem SID
160973808
PubChem CID
2761034

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.23776522  LogD (pH = 7.4) -0.23776224 
Log P -0.2377622  Molar Refractivity 29.3063 cm3
Polarizability 10.462103 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
39-43°C expand Show data source
Boiling Point
80-82°C/4mm expand Show data source
Density
1.23 expand Show data source
Hydrophobicity(logP)
-0.345 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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