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Dichloropane

CAT: 0931-TN11428-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN11428-01Size:10 mg
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CAS Number
146725-34-0
Target
Endogenous Metabolite
Related Pathways
Metabolism
Bioactivity
Dichloropane is a psychoactive substance present in saliva. It can be measured using MEPS-IMS.
Smiles
C(OC)(=O)[C@H]1[C@H](C[C@]2(N[C@@]1(CC2)[H])[H])C3=CC(Cl)=C(Cl)C=C3
Molecular Formula
C15H17Cl2NO2
Molecular Weight
314.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-azabicyclo(3.2.1)octane-2-carboxylate

PET imaging probe; RN given refers to (1R-(exo,exo))-isomer; structure in first source

CAS Number146725-34-0
PubChem CID127024
IUPAC Namemethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.2
XLogP3.4
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity379
SMILES
COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H17Cl2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3/t9-,10+,13+,14-/m0/s1
InChIKey
JFUNLJPTPCQLIR-PJQZNRQZSA-N
Chemical Structure
2D Structure
2D structure of Methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-azabicyclo(3.2.1)octane-2-carboxylate
CAS: 146725-34-0
CID: 127024
Formula: C15H17Cl2NO2
MW: 314.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.2
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass313.0636342
Monoisotopic Mass313.0636342
Topological Polar Surface Area38.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity379
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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