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426829-61-0 molecular structure
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N-benzyl-6-chloropyrazin-2-amine

ChemBase ID: 49896
Molecular Formular: C11H10ClN3
Molecular Mass: 219.6702
Monoisotopic Mass: 219.05632502
SMILES and InChIs

SMILES:
n1c(NCc2ccccc2)cncc1Cl
Canonical SMILES:
Clc1cncc(n1)NCc1ccccc1
InChI:
InChI=1S/C11H10ClN3/c12-10-7-13-8-11(15-10)14-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,14,15)
InChIKey:
HPWNUTJQNSNNAA-UHFFFAOYSA-N

Cite this record

CBID:49896 http://www.chembase.cn/molecule-49896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-6-chloropyrazin-2-amine
IUPAC Traditional name
N-benzyl-6-chloropyrazin-2-amine
Synonyms
N-Benzyl-6-chloro-2-pyrazinamine
CAS Number
426829-61-0
MDL Number
MFCD09864951
PubChem SID
162054659
PubChem CID
11708350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053385 external link Add to cart Please log in.
Data Source Data ID
PubChem 11708350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.010492  H Acceptors
H Donor LogD (pH = 5.5) 2.153831 
LogD (pH = 7.4) 2.1538315  Log P 2.1538315 
Molar Refractivity 62.7302 cm3 Polarizability 23.054781 Å3
Polar Surface Area 37.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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