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86215-36-3 molecular structure
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1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane hydrochloride

ChemBase ID: 154584
Molecular Formular: C11H12Cl3N
Molecular Mass: 264.57868
Monoisotopic Mass: 263.00353243
SMILES and InChIs

SMILES:
c1cc(c(cc1C12CC1CNC2)Cl)Cl.Cl
Canonical SMILES:
Clc1ccc(cc1Cl)C12CNCC2C1.Cl
InChI:
InChI=1S/C11H11Cl2N.ClH/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;/h1-3,8,14H,4-6H2;1H
InChIKey:
KAGBHVBIOJBGBD-UHFFFAOYSA-N

Cite this record

CBID:154584 http://www.chembase.cn/molecule-154584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane hydrochloride
IUPAC Traditional name
1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane hydrochloride
Synonyms
(±)-1-(3,4-dichlorophenyl)-3-azabicyclo-[3.1.0]hexane hydrochloride
DOV 216,303
CAS Number
86215-36-3
MDL Number
MFCD06407666
PubChem SID
162248722
PubChem CID
9795275

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D6446 external link Add to cart Please log in.
Data Source Data ID
PubChem 9795275 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.4797196  LogD (pH = 7.4) -0.099218056 
Log P 2.7544641  Molar Refractivity 58.8771 cm3
Polarizability 23.29006 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥10 mg/mL expand Show data source
Apperance
white to beige powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36 expand Show data source
Safety Statements
26-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
GHS Precautionary statements
P301 + P310-P305 + P351 + P338 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C11H11Cl2N · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D6446 external link
Biochem/physiol Actions
Triple reuptake inhibitor (TRI); serotonin-norepinephrine-dopamine reuptake inhibitor (SNDRI); IC50 values of ~20, 14, and 78 nM, respectively.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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