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867165-53-5 molecular structure
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(3-chloropyrazin-2-yl)methanamine dihydrochloride

ChemBase ID: 89820
Molecular Formular: C5H8Cl3N3
Molecular Mass: 216.49612
Monoisotopic Mass: 214.97838031
SMILES and InChIs

SMILES:
n1c(c(ncc1)Cl)CN.Cl.Cl
Canonical SMILES:
NCc1nccnc1Cl.Cl.Cl
InChI:
InChI=1S/C5H6ClN3.2ClH/c6-5-4(3-7)8-1-2-9-5;;/h1-2H,3,7H2;2*1H
InChIKey:
RHKWGVWUXBFIIE-UHFFFAOYSA-N

Cite this record

CBID:89820 http://www.chembase.cn/molecule-89820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chloropyrazin-2-yl)methanamine dihydrochloride
IUPAC Traditional name
(3-chloropyrazin-2-yl)methanamine dihydrochloride
Synonyms
(3-Chloropyrazin-2-yl)methanamine dihydrochloride
(3-Chloropyrazin-2-yl)methylamine dihydrochloride
2-(Aminomethyl)-3-chloro-1,4-diazine dihydrochloride
2-(Aminomethyl)-3-chloropyrazine dihydrochloride
CAS Number
867165-53-5
MDL Number
MFCD07644629
PubChem SID
162076676
PubChem CID
42609650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42609650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8410912  LogD (pH = 7.4) -1.1480076 
Log P -0.43063685  Molar Refractivity 35.5615 cm3
Polarizability 13.880719 Å3 Polar Surface Area 51.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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