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40127-89-7 molecular structure
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2-amino-5-(chloromethyl)-3-cyanopyrazin-1-ium-1-olate

ChemBase ID: 84917
Molecular Formular: C6H5ClN4O
Molecular Mass: 184.5831
Monoisotopic Mass: 184.01518848
SMILES and InChIs

SMILES:
[n+]1(c(c(nc(c1)CCl)C#N)N)[O-]
Canonical SMILES:
ClCc1c[n+]([O-])c(c(n1)C#N)N
InChI:
InChI=1S/C6H5ClN4O/c7-1-4-3-11(12)6(9)5(2-8)10-4/h3H,1,9H2
InChIKey:
MOTPZQHCPMUIMZ-UHFFFAOYSA-N

Cite this record

CBID:84917 http://www.chembase.cn/molecule-84917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-(chloromethyl)-3-cyanopyrazin-1-ium-1-olate
IUPAC Traditional name
2-amino-5-(chloromethyl)-3-cyanopyrazin-1-ium-1-olate
Synonyms
3-Amino-6-(chloromethyl)-2-pyrazinecarbonitrile 4-oxide
2-amino-5-(chloromethyl)-3-cyanopyrazin-1-ium-1-olate
3-氨基-6-(氯甲基)-2-吡嗪甲腈-4-氧化物
CAS Number
40127-89-7
EC Number
254-799-8
MDL Number
MFCD00006123
PubChem SID
24853216
162072033
PubChem CID
590834

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 590834 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.286872  H Acceptors
H Donor LogD (pH = 5.5) -0.38364348 
LogD (pH = 7.4) -0.3836435  Log P -0.38364345 
Molar Refractivity 44.0502 cm3 Polarizability 15.818288 Å3
Polar Surface Area 88.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144-146 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H5ClN4O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 221139 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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