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6705-31-3 molecular structure
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2-(pyrazin-2-yl)ethan-1-ol

ChemBase ID: 260356
Molecular Formular: C6H8N2O
Molecular Mass: 124.14052
Monoisotopic Mass: 124.06366289
SMILES and InChIs

SMILES:
n1c(CCO)cncc1
Canonical SMILES:
OCCc1cnccn1
InChI:
InChI=1S/C6H8N2O/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2
InChIKey:
MHDJZGMTVSLZDB-UHFFFAOYSA-N

Cite this record

CBID:260356 http://www.chembase.cn/molecule-260356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyrazin-2-yl)ethan-1-ol
IUPAC Traditional name
2-(pyrazin-2-yl)ethanol
Synonyms
2-(Pyrazin-2-yl)ethanol
2-(pyrazin-2-yl)ethan-1-ol
CAS Number
6705-31-3
MDL Number
MFCD04038640
PubChem SID
164316266
PubChem CID
522247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 522247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.592025  H Acceptors
H Donor LogD (pH = 5.5) -0.91097635 
LogD (pH = 7.4) -0.9109643  Log P -0.9109642 
Molar Refractivity 32.7373 cm3 Polarizability 12.771029 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.121 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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