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84066-20-6 molecular structure
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2-[(3-chloropyrazin-2-yl)amino]ethan-1-ol

ChemBase ID: 84840
Molecular Formular: C6H8ClN3O
Molecular Mass: 173.60022
Monoisotopic Mass: 173.03558957
SMILES and InChIs

SMILES:
n1c(c(ncc1)Cl)NCCO
Canonical SMILES:
OCCNc1nccnc1Cl
InChI:
InChI=1S/C6H8ClN3O/c7-5-6(10-3-4-11)9-2-1-8-5/h1-2,11H,3-4H2,(H,9,10)
InChIKey:
QRCYSNQWRUHYFK-UHFFFAOYSA-N

Cite this record

CBID:84840 http://www.chembase.cn/molecule-84840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-chloropyrazin-2-yl)amino]ethan-1-ol
IUPAC Traditional name
2-[(3-chloropyrazin-2-yl)amino]ethanol
Synonyms
2-[(3-Chloropyrazin-2-yl)amino]-1-ethanol
CAS Number
84066-20-6
MDL Number
MFCD03659723
PubChem SID
162071956
PubChem CID
2794949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27773 external link Add to cart Please log in.
Data Source Data ID
PubChem 2794949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.349522  H Acceptors
H Donor LogD (pH = 5.5) -0.26076567 
LogD (pH = 7.4) -0.26074383  Log P -0.26074353 
Molar Refractivity 44.4099 cm3 Polarizability 16.019707 Å3
Polar Surface Area 58.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
54-58°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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