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150208-42-7 molecular structure
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(8aS)-2-[2-(3,4-dichlorophenyl)ethyl]-octahydropyrrolo[1,2-a]piperazine

ChemBase ID: 126048
Molecular Formular: C15H20Cl2N2
Molecular Mass: 299.2387
Monoisotopic Mass: 298.10035401
SMILES and InChIs

SMILES:
Clc1ccc(cc1Cl)CCN1C[C@H]2N(CCC2)CC1
Canonical SMILES:
Clc1ccc(cc1Cl)CCN1CCN2[C@H](C1)CCC2
InChI:
InChI=1S/C15H20Cl2N2/c16-14-4-3-12(10-15(14)17)5-7-18-8-9-19-6-1-2-13(19)11-18/h3-4,10,13H,1-2,5-9,11H2/t13-/m0/s1
InChIKey:
IGVDQXLOMXGWKN-ZDUSSCGKSA-N

Cite this record

CBID:126048 http://www.chembase.cn/molecule-126048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8aS)-2-[2-(3,4-dichlorophenyl)ethyl]-octahydropyrrolo[1,2-a]piperazine
IUPAC Traditional name
(8aS)-2-[2-(3,4-dichlorophenyl)ethyl]-hexahydro-1H-pyrrolo[1,2-a]piperazine
Synonyms
BD1018
CAS Number
150208-42-7
PubChem SID
162220389
PubChem CID
9796317
Chemspider ID
7972083
Wikipedia Title
BD1018

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2839019  LogD (pH = 7.4) 1.3411945 
Log P 3.7240772  Molar Refractivity 82.2266 cm3
Polarizability 32.174297 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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