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90905-33-2 molecular structure
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2-methylpyrimidine-5-carbaldehyde

ChemBase ID: 30889
Molecular Formular: C6H6N2O
Molecular Mass: 122.12464
Monoisotopic Mass: 122.04801282
SMILES and InChIs

SMILES:
n1c(ncc(c1)C=O)C
Canonical SMILES:
O=Cc1cnc(nc1)C
InChI:
InChI=1S/C6H6N2O/c1-5-7-2-6(4-9)3-8-5/h2-4H,1H3
InChIKey:
IJBONYUNKRDIFC-UHFFFAOYSA-N

Cite this record

CBID:30889 http://www.chembase.cn/molecule-30889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpyrimidine-5-carbaldehyde
IUPAC Traditional name
2-methylpyrimidine-5-carbaldehyde
Synonyms
2-Methylpyrimidine-5-carbaldehyde
5-Formyl-2-methylpyrimidine
2-Methyl-pyrimidine-5-carbaldehyde
2-Methylpyrimidine-5-carbaldehyde
CAS Number
90905-33-2
MDL Number
MFCD07186434
PubChem SID
160994196
PubChem CID
3160970

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.26245305  LogD (pH = 7.4) 0.26248756 
Log P 0.262488  Molar Refractivity 33.9307 cm3
Polarizability 12.218834 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)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
78-80°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT 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
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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