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CAS 1220033-11-3 3-[(2,4-Dichlorobenzyl)oxy]pyrrolidinehydrochloride molecular structure lightbox
CAS RN: 1220033-11-3

3-[(2,4-Dichlorobenzyl)oxy]pyrrolidinehydrochloride

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250910 100mg In stock Shanghai Inquiry
Batchno.20250109 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1220033-11-3
  • Purity/Analytical Methods: >99.0%
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1220033-11-3 / 3-[(2,4-dichlorophenyl)methoxy]pyrrolidine;hydrochloride

Standard CAS: 1220033-11-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1220033-11-3
Multi CAS
No
Molecular Formula
C11H14Cl3NO
Molecular Weight
282.600000
Exact Mass
281.014097
SMILES
C1CNCC1OCC2=C(C=C(C=C2)Cl)Cl.Cl
InChI
InChI=1S/C11H13Cl2NO.ClH/c12-9-2-1-8(11(13)5-9)7-15-10-3-4-14-6-10;/h1-2,5,10,14H,3-4,6-7H2;1H
InChIKey
GGNMWLWPDGQZSC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.77
TPSA
21.26

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
3.29
Consensus LogP
3.16
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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