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121246-96-6 molecular structure
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3-chloropyrazine-2-carbaldehyde

ChemBase ID: 265929
Molecular Formular: C5H3ClN2O
Molecular Mass: 142.54312
Monoisotopic Mass: 141.99339041
SMILES and InChIs

SMILES:
c1(c(nccn1)Cl)C=O
Canonical SMILES:
O=Cc1nccnc1Cl
InChI:
InChI=1S/C5H3ClN2O/c6-5-4(3-9)7-1-2-8-5/h1-3H
InChIKey:
QRVSQUNWTBLLOC-UHFFFAOYSA-N

Cite this record

CBID:265929 http://www.chembase.cn/molecule-265929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloropyrazine-2-carbaldehyde
IUPAC Traditional name
3-chloropyrazine-2-carbaldehyde
Synonyms
3-chloropyrazine-2-carbaldehyde
3-CHLORO-PYRAZINE-2-CARBALDEHYDE
CAS Number
121246-96-6
MDL Number
MFCD07371660
PubChem SID
164321839
PubChem CID
17962962

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17962962 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7491682  LogD (pH = 7.4) 0.7491683 
Log P 0.7491683  Molar Refractivity 33.8091 cm3
Polarizability 12.496923 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.387 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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