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CAS 133111-56-5 6-(4-Chlorophenyl)-2,3-Dihydro-2,2-DiMethyl-7-Phenyl-1H-Pyrrolizine molecular structure lightbox
CAS RN: 133111-56-5

6-(4-Chlorophenyl)-2,3-Dihydro-2,2-DiMethyl-7-Phenyl-1H-Pyrrolizine

  • Product code: SSC-039803
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 133111-56-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

133111-56-5 / 6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-1,3-dihydropyrrolizine

Standard CAS: 133111-56-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133111-56-5
Multi CAS
No
Molecular Formula
C21H20ClN
Molecular Weight
321.800000
Exact Mass
321.128427
SMILES
CC1(CC2=C(C(=CN2C1)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C
InChI
InChI=1S/C21H20ClN/c1-21(2)12-19-20(16-6-4-3-5-7-16)18(13-23(19)14-21)15-8-10-17(22)11-9-15/h3-11,13H,12,14H2,1-2H3
InChIKey
RPWLGSCXSKWSCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
97.8
TPSA
4.93

LogP / Solubility

WLOGP
6.06
MLOGP
5.35
XLogP3
5.7
Consensus LogP
5.7
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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