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40796-97-2 molecular structure
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8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate

ChemBase ID: 103926
Molecular Formular: C15H17Cl2NO2
Molecular Mass: 314.20698
Monoisotopic Mass: 313.06363415
SMILES and InChIs

SMILES:
CN1C2CCC1CC(C2)OC(=O)c1cc(Cl)cc(Cl)c1
Canonical SMILES:
CN1C2CCC1CC(C2)OC(=O)c1cc(Cl)cc(c1)Cl
InChI:
InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3
InChIKey:
MNJNPLVXBISNSX-UHFFFAOYSA-N

Cite this record

CBID:103926 http://www.chembase.cn/molecule-103926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate
IUPAC Traditional name
8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate
Synonyms
MDL 72222
3-TROPANYL-3,5-DICHLOROBENZOATE
CAS Number
40796-97-2
PubChem SID
162090764
PubChem CID
1683

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02153592 external link Add to cart Please log in.
Data Source Data ID
PubChem 1683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.40197468  LogD (pH = 7.4) 1.8115344 
Log P 3.73695  Molar Refractivity 80.0254 cm3
Polarizability 31.48485 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
RTECS
DG7580000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02153592 external link
5-HT3 serotonin antagonist

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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