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CAS 219537-97-0 1,2-Bis-(2-chloro-5-methylthien-4-yl)-cyclopentene molecular structure lightbox
CAS RN: 219537-97-0

1,2-Bis-(2-chloro-5-methylthien-4-yl)-cyclopentene

  • Product code: SSC-105582
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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 219537-97-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

219537-97-0 / 5-chloro-3-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-2-methylthiophene

Standard CAS: 219537-97-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219537-97-0
Multi CAS
No
Molecular Formula
C15H14Cl2S2
Molecular Weight
329.300000
Exact Mass
327.991398
SMILES
CC1=C(C=C(S1)Cl)C2=C(CCC2)C3=C(SC(=C3)Cl)C
InChI
InChI=1S/C15H14Cl2S2/c1-8-12(6-14(16)18-8)10-4-3-5-11(10)13-7-15(17)19-9(13)2/h6-7H,3-5H2,1-2H3
InChIKey
DGZQNPCSQDROIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
88.8
TPSA
56.5000

LogP / Solubility

WLOGP
6.83
MLOGP
6.02
XLogP3
6.4
Consensus LogP
6.42
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
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)
0.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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