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67571-90-8 molecular structure
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3-benzyl-3,8-diazabicyclo[3.2.1]octane

ChemBase ID: 118517
Molecular Formular: C13H18N2
Molecular Mass: 202.29542
Monoisotopic Mass: 202.14699859
SMILES and InChIs

SMILES:
N1(CC2NC(C1)CC2)Cc1ccccc1
Canonical SMILES:
C1CC2NC1CN(C2)Cc1ccccc1
InChI:
InChI=1S/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-7-13(10-15)14-12/h1-5,12-14H,6-10H2
InChIKey:
QXMPIEOTDBYZDL-UHFFFAOYSA-N

Cite this record

CBID:118517 http://www.chembase.cn/molecule-118517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzyl-3,8-diazabicyclo[3.2.1]octane
IUPAC Traditional name
3-benzyl-3,8-diazabicyclo[3.2.1]octane
Synonyms
3-(Phenylmethyl)-3,8-diazabicyclo[3.2.1]octane
3-Benzyl-3,8-diazabicyclo[3.2.1]octane
3-benzyl-3,8-diazabicyclo[3.2.1]octane dihydrochloride
CAS Number
67571-90-8
MDL Number
MFCD20441694
PubChem SID
162106907
PubChem CID
12430594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12430594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3656421  LogD (pH = 7.4) -0.7718595 
Log P 1.9040458  Molar Refractivity 62.2375 cm3
Polarizability 24.857315 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.986 expand Show data source
Hydrophobicity(logP)
2.189 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Salt Data
2 HCl expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B251290 external link
A novel substituted diazabicyclooctane derivative as monoamine neurotransmitter re-uptake inhibitors.

REFERENCES

REFERENCES

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  • • Maeda, K, et al.: J. Biol. Chem., 276, 35194 (2001) Castonguay, L, et al.: Biochem., 42, 1544 (2003)
  • • Dorr, P, et al.: Antimicrob. Agents Chemother., 49, 4721 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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