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22607-75-6 molecular structure
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4-azatricyclo[4.3.1.1^{3,8}]undecan-5-one hydrochloride

ChemBase ID: 55383
Molecular Formular: C10H16ClNO
Molecular Mass: 201.69314
Monoisotopic Mass: 201.09204182
SMILES and InChIs

SMILES:
C1C2CC3CC1CC(C2)C(=O)N3.Cl
Canonical SMILES:
O=C1NC2CC3CC1CC(C2)C3.Cl
InChI:
InChI=1S/C10H15NO.ClH/c12-10-8-2-6-1-7(3-8)5-9(4-6)11-10;/h6-9H,1-5H2,(H,11,12);1H
InChIKey:
RRSLGFXRCLSLBK-UHFFFAOYSA-N

Cite this record

CBID:55383 http://www.chembase.cn/molecule-55383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-azatricyclo[4.3.1.1^{3,8}]undecan-5-one hydrochloride
IUPAC Traditional name
4-azatricyclo[4.3.1.1^{3,8}]undecan-5-one hydrochloride
Synonyms
4-Azatricyclo[4.3.1.1~3,8~]undecan-5-one hydrochloride
CAS Number
22607-75-6
MDL Number
MFCD09752672
PubChem SID
162060146
PubChem CID
56773566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
060556 external link Add to cart Please log in.
Data Source Data ID
PubChem 56773566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.631936  H Acceptors
H Donor LogD (pH = 5.5) 0.9936266 
LogD (pH = 7.4) 0.9936294  Log P 0.99362946 
Molar Refractivity 45.869 cm3 Polarizability 18.17104 Å3
Polar Surface Area 29.1 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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