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120739-62-0 molecular structure
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[(6-chloropyridin-3-yl)methyl](methyl)amine

ChemBase ID: 254381
Molecular Formular: C7H9ClN2
Molecular Mass: 156.61276
Monoisotopic Mass: 156.04542598
SMILES and InChIs

SMILES:
n1c(Cl)ccc(c1)CNC
Canonical SMILES:
CNCc1ccc(nc1)Cl
InChI:
InChI=1S/C7H9ClN2/c1-9-4-6-2-3-7(8)10-5-6/h2-3,5,9H,4H2,1H3
InChIKey:
XALCOJXGWJXWBL-UHFFFAOYSA-N

Cite this record

CBID:254381 http://www.chembase.cn/molecule-254381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(6-chloropyridin-3-yl)methyl](methyl)amine
IUPAC Traditional name
[(6-chloropyridin-3-yl)methyl](methyl)amine
Synonyms
N-[(6-chloropyridin-3-yl)methyl]-N-methylamine
(6-CHLORO-PYRIDIN-3-YLMETHYL)-METHYL-AMINE
1-(6-chloro-3-pyridinyl)-N-methylmethanamine
CAS Number
120739-62-0
MDL Number
MFCD09802159
PubChem SID
164310291
PubChem CID
11094883

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11094883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.960757  LogD (pH = 7.4) -0.6059657 
Log P 1.138144  Molar Refractivity 43.0152 cm3
Polarizability 16.561577 Å3 Polar Surface Area 24.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.81 expand Show data source
Purity
95% 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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