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14236-57-8 molecular structure
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3,5-diamino-6-chloropyrazine-2-carboxamide

ChemBase ID: 151264
Molecular Formular: C5H6ClN5O
Molecular Mass: 187.58704
Monoisotopic Mass: 187.02608752
SMILES and InChIs

SMILES:
c1(c(nc(c(n1)Cl)N)N)C(=O)N
Canonical SMILES:
NC(=O)c1nc(Cl)c(nc1N)N
InChI:
InChI=1S/C5H6ClN5O/c6-2-4(8)11-3(7)1(10-2)5(9)12/h(H2,9,12)(H4,7,8,11)
InChIKey:
UYTQEWLAYXCJEC-UHFFFAOYSA-N

Cite this record

CBID:151264 http://www.chembase.cn/molecule-151264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-diamino-6-chloropyrazine-2-carboxamide
IUPAC Traditional name
3,5-diamino-6-chloropyrazine-2-carboxamide
Synonyms
6-Chloro-3,5-diamino-2-pyrazinecarboxamide
6-氯-3,5-二氨基-2-吡嗪甲酰胺
CAS Number
14236-57-8
MDL Number
MFCD00010430
PubChem SID
24856790
162245420
PubChem CID
604343

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
277886 external link Add to cart Please log in.
Data Source Data ID
PubChem 604343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.188293  H Acceptors
H Donor LogD (pH = 5.5) -0.22040133 
LogD (pH = 7.4) -0.22032434  Log P -0.22032341 
Molar Refractivity 46.3445 cm3 Polarizability 15.820127 Å3
Polar Surface Area 120.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
219-221 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C5H6ClN5O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 277886 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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