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117719-17-2 molecular structure
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5-bromo-3-(morpholin-4-yl)pyrazin-2-amine

ChemBase ID: 66814
Molecular Formular: C8H11BrN4O
Molecular Mass: 259.10314
Monoisotopic Mass: 258.01162299
SMILES and InChIs

SMILES:
c1(c(nc(cn1)Br)N1CCOCC1)N
Canonical SMILES:
Nc1ncc(nc1N1CCOCC1)Br
InChI:
InChI=1S/C8H11BrN4O/c9-6-5-11-7(10)8(12-6)13-1-3-14-4-2-13/h5H,1-4H2,(H2,10,11)
InChIKey:
CWVGSOUZYXNHLF-UHFFFAOYSA-N

Cite this record

CBID:66814 http://www.chembase.cn/molecule-66814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-(morpholin-4-yl)pyrazin-2-amine
IUPAC Traditional name
5-bromo-3-(morpholin-4-yl)pyrazin-2-amine
Synonyms
2-Amino-5-bromo-3-morpholin-4-ylpyrazine
CAS Number
117719-17-2
MDL Number
MFCD08056165
PubChem SID
162032550
PubChem CID
16740441

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.492134  H Acceptors
H Donor LogD (pH = 5.5) 0.7616534 
LogD (pH = 7.4) 0.7617074  Log P 0.76170814 
Molar Refractivity 59.0397 cm3 Polarizability 21.18966 Å3
Polar Surface Area 64.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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