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1073608-19-1 molecular structure
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5-(4-chlorobutyl)-1-(2H11)cyclohexyl-1H-1,2,3,4-tetrazole

ChemBase ID: 164138
Molecular Formular: C11H19ClN4
Molecular Mass: 242.74836
Monoisotopic Mass: 242.12982431
SMILES and InChIs

SMILES:
n1nnn(c1CCCCCl)C1CCCCC1
Canonical SMILES:
ClCCCCc1nnnn1C1CCCCC1
InChI:
InChI=1S/C11H19ClN4/c12-9-5-4-8-11-13-14-15-16(11)10-6-2-1-3-7-10/h10H,1-9H2
InChIKey:
INTQSGGUSUSCTJ-UHFFFAOYSA-N

Cite this record

CBID:164138 http://www.chembase.cn/molecule-164138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chlorobutyl)-1-(2H11)cyclohexyl-1H-1,2,3,4-tetrazole
IUPAC Traditional name
5-(4-chlorobutyl)-1-(2H11)cyclohexyl-1,2,3,4-tetrazole
Synonyms
5-(4-Chloro-butyl)-1-cyclohexyl-1H-tetrazole-d11
5-(4-Chlorobutyl)-1-cyclohexyltetrazole-d11
CAS Number
1073608-19-1
PubChem SID
162258273
PubChem CID
57575069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365039 external link Add to cart
PubChem 57575069 external link
Data Source Data ID Price
TRC
C365039 external link Add to cart Please log in.
Data Source Data ID
PubChem 57575069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.782633  LogD (pH = 7.4) 2.7826333 
Log P 2.7826333  Molar Refractivity 77.7981 cm3
Polarizability 24.850542 Å3 Polar Surface Area 43.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ether expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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