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312318-48-2 molecular structure
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1-(6-chloropyridazin-3-yl)azepane

ChemBase ID: 11080
Molecular Formular: C10H14ClN3
Molecular Mass: 211.69126
Monoisotopic Mass: 211.08762514
SMILES and InChIs

SMILES:
n1c(N2CCCCCC2)ccc(n1)Cl
Canonical SMILES:
Clc1ccc(nn1)N1CCCCCC1
InChI:
InChI=1S/C10H14ClN3/c11-9-5-6-10(13-12-9)14-7-3-1-2-4-8-14/h5-6H,1-4,7-8H2
InChIKey:
SKNNHMTWELIESA-UHFFFAOYSA-N

Cite this record

CBID:11080 http://www.chembase.cn/molecule-11080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-chloropyridazin-3-yl)azepane
IUPAC Traditional name
1-(6-chloropyridazin-3-yl)azepane
Synonyms
1-(6-chloropyridazin-3-yl)azepane
1-(6-chloro-3-pyridazinyl)azepane
1-(6-Chloropyridazin-3-yl)-azepane
CAS Number
312318-48-2
MDL Number
MFCD01460065
PubChem SID
160974387
PubChem CID
6401290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6401290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5972703  LogD (pH = 7.4) 2.597459 
Log P 2.5974615  Molar Refractivity 61.1156 cm3
Polarizability 21.95177 Å3 Polar Surface Area 29.02 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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