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944898-40-2 molecular structure
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2-(pyrimidin-5-yl)acetaldehyde

ChemBase ID: 803312
Molecular Formular: C6H6N2O
Molecular Mass: 122.12464
Monoisotopic Mass: 122.04801282
SMILES and InChIs

SMILES:
C(C=O)c1cncnc1
Canonical SMILES:
O=CCc1cncnc1
InChI:
InChI=1S/C6H6N2O/c9-2-1-6-3-7-5-8-4-6/h2-5H,1H2
InChIKey:
CTWRRKVKYFVIDX-UHFFFAOYSA-N

Cite this record

CBID:803312 http://www.chembase.cn/molecule-803312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyrimidin-5-yl)acetaldehyde
IUPAC Traditional name
2-(pyrimidin-5-yl)acetaldehyde
Synonyms
2-(PYRIMIDIN-5-YL)ACETALDEHYDE
CAS Number
944898-40-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19975 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19975 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.156519  H Acceptors
H Donor LogD (pH = 5.5) -0.47116163 
LogD (pH = 7.4) -0.47114047  Log P -0.47113252 
Molar Refractivity 33.1045 cm3 Polarizability 12.305123 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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