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40127-89-7,MFCD00006123
Catalog No.:AA003IU0
40127-89-7 | 3-Amino-6-(chloromethyl)-2-pyrazinecarbonitrile 4-oxide
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Technical Information
Catalog Number:
AA003IU0
Chemical Name:
3-Amino-6-(chloromethyl)-2-pyrazinecarbonitrile 4-oxide
CAS Number:
40127-89-7
Molecular Formula:
C6H5ClN4O
Molecular Weight:
184.5831
MDL Number:
MFCD00006123
IUPAC Name:
6-(chloromethyl)-4-hydroxy-3-iminopyrazine-2-carbonitrile
InChI:
InChI=1S/C6H5ClN4O/c7-1-4-3-11(12)6(9)5(2-8)10-4/h3,9,12H,1H2
InChI Key:
WFVMXQJFTZCDPJ-UHFFFAOYSA-N
SMILES:
ClCc1c[n+]([O-])c(c(n1)C#N)N
EC Number:
254-799-8
Properties
Computed Properties
 
Complexity:
324  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.015g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
184.583g/mol
Monoisotopic Mass:
184.015g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4  

Synonyms
 
40127-89-7 
3-Amino-6-(chloromethyl)-2-pyrazinecarbonitrile 4-oxide 
AC1Q50H6 
SCHEMBL2490318 
3-Amino-6-chloromethyl-2-(pyrazin-4-oxide)carbonitrile 
CTK4I2488 
ZLD0649 
MOTPZQHCPMUIMZ-UHFFFAOYSA-N 
ZINC119937 
ZX-AT027649 
MFCD00006123 
SBB000247 
2-Amino-3-cyano-5-chloromethylpyrazine-1-oxide 
ZINC32189896 
AKOS024351480 
FCH1118571 
VP40032 
ACM40127897 
CC-08692 
SC-69633 
ZB004042 
DB-020390 
TC-169840 
Pyrazinecarbonitrile, 3-amino-6-(chloromethyl)-, 4-oxide 
FT-0639611 
ST50976186 
X3223 
2-amino-5-(chloromethyl)-3-cyanopyrazine 1-oxide 
A824925 
C-07280 
3-amino-6-chloromethyl-2-pyrazinecarbonitrile-4-oxide 
2-Pyrazinecarbonitrile,3-amino-6-(chloromethyl)-, 4-oxide 
3-AMINO-6-(CHLOROMETHYL)-2-PYRAZINECARBONITRILE 4- 
6-(chloromethyl)-4-hydroxy-3-imino-2-pyrazinecarbonitrile 
2-amino-5-(chloromethyl)-3-cyanopyrazin-1-ium-1-olate 
6-(chloromethyl)-4-hydroxy-3-iminopyrazine-2-carbonitrile 
3-Amino-6-(chloromethyl)-2-pyrazinecarbonitrile 4-oxide, 97% 
3-azanylidene-6-(chloromethyl)-4-oxidanyl-pyrazine-2-carbonitrile 
C6H5ClN4O 
C6-H5-Cl-N4-O 
CID590834 
ZINC00119937 
3-AMINO-6- -2-PYRAZINECARBONITRILE4-OXIDE 
3-amino-6-(chloromethyl)-4-hydroxypyrazine-2-carbonitrile 
EINECS 254-799-8 
zlchem 1180 
AC1LBXRU 
ACMC-1AQJN 
Literature
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