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6863-73-6 molecular structure
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3-chloropyrazin-2-amine

ChemBase ID: 37019
Molecular Formular: C4H4ClN3
Molecular Mass: 129.54766
Monoisotopic Mass: 129.00937482
SMILES and InChIs

SMILES:
c1cnc(c(n1)N)Cl
Canonical SMILES:
Nc1nccnc1Cl
InChI:
InChI=1S/C4H4ClN3/c5-3-4(6)8-2-1-7-3/h1-2H,(H2,6,8)
InChIKey:
AEVSSZHXGJAPIE-UHFFFAOYSA-N

Cite this record

CBID:37019 http://www.chembase.cn/molecule-37019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloropyrazin-2-amine
IUPAC Traditional name
3-chloropyrazin-2-amine
Synonyms
3-Chloropyrazin-2-amine
2-Amino-3-chloropyrazine 97%
3-Chloro-2-pyrazinamine
3-Chloropyrazin-2-amine
2-Amino-3-chloropyrazine
2-Amino-3-chloropyrazine
2-氨基-3-氯吡嗪
CAS Number
6863-73-6
6663-73-6
MDL Number
MFCD04114305
PubChem SID
161000326
PubChem CID
276224

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.747341  H Acceptors
H Donor LogD (pH = 5.5) 0.12761882 
LogD (pH = 7.4) 0.12765394  Log P 0.12765439 
Molar Refractivity 32.6242 cm3 Polarizability 11.695149 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164-169 °C expand Show data source
167 - 169°C expand Show data source
167-171°C expand Show data source
218-221°C expand Show data source
Hydrophobicity(logP)
0.435 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C4H4ClN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 720364 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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