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120455-86-9 molecular structure
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2-(pyrimidin-2-yl)acetaldehyde

ChemBase ID: 803313
Molecular Formular: C6H6N2O
Molecular Mass: 122.12464
Monoisotopic Mass: 122.04801282
SMILES and InChIs

SMILES:
C(C=O)c1ncccn1
Canonical SMILES:
O=CCc1ncccn1
InChI:
InChI=1S/C6H6N2O/c9-5-2-6-7-3-1-4-8-6/h1,3-5H,2H2
InChIKey:
SZLRQSBIYPFIKJ-UHFFFAOYSA-N

Cite this record

CBID:803313 http://www.chembase.cn/molecule-803313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyrimidin-2-yl)acetaldehyde
IUPAC Traditional name
2-(pyrimidin-2-yl)acetaldehyde
Synonyms
2-(PYRIMIDIN-2-YL)ACETALDEHYDE
CAS Number
120455-86-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19976 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19976 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.712455  H Acceptors
H Donor LogD (pH = 5.5) 0.12112892 
LogD (pH = 7.4) 0.12111735  Log P 0.12113861 
Molar Refractivity 32.7654 cm3 Polarizability 12.306346 Å3
Polar Surface Area 42.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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