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

ChemBase ID: 70949
Molecular Formular: C5H7Cl2N3
Molecular Mass: 180.03518
Monoisotopic Mass: 179.0017026
SMILES and InChIs

SMILES:
C(N)c1c(nccn1)Cl.Cl
Canonical SMILES:
NCc1nccnc1Cl.Cl
InChI:
InChI=1S/C5H6ClN3.ClH/c6-5-4(3-7)8-1-2-9-5;/h1-2H,3,7H2;1H
InChIKey:
YYVVOYJKQZWKFS-UHFFFAOYSA-N

Cite this record

CBID:70949 http://www.chembase.cn/molecule-70949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chloropyrazin-2-yl)methanamine hydrochloride
IUPAC Traditional name
(3-chloropyrazin-2-yl)methanamine hydrochloride
Synonyms
(3-Chloropyrazin-2-yl)methanamine hydrochloride
CAS Number
867165-53-5
939412-86-9
MDL Number
MFCD09910171
PubChem SID
162036657
PubChem CID
42614233

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
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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