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33332-31-9 molecular structure
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2-chloro-5-methoxypyrazine

ChemBase ID: 288840
Molecular Formular: C5H5ClN2O
Molecular Mass: 144.559
Monoisotopic Mass: 144.00904047
SMILES and InChIs

SMILES:
COc1ncc(Cl)nc1
Canonical SMILES:
COc1cnc(cn1)Cl
InChI:
InChI=1S/C5H5ClN2O/c1-9-5-3-7-4(6)2-8-5/h2-3H,1H3
InChIKey:
TXEDKXSWNOQSKG-UHFFFAOYSA-N

Cite this record

CBID:288840 http://www.chembase.cn/molecule-288840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-methoxypyrazine
IUPAC Traditional name
pyrazine, 2-chloro-5-methoxy-
Synonyms
2-Chloro-5-methoxypyrazine
CAS Number
33332-31-9
PubChem SID
180674371
PubChem CID
10986366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10986366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.79890907  LogD (pH = 7.4) 0.79890907 
Log P 0.79890907  Molar Refractivity 34.387 cm3
Polarizability 13.081053 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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