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CAS 219537-95-8 1,5-Bis(5-chloro-2-methylthiophen-3-yl)pentane-1,5-dione molecular structure lightbox
CAS RN: 219537-95-8

1,5-Bis(5-chloro-2-methylthiophen-3-yl)pentane-1,5-dione

  • Product code: SSC-105581
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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: 0.25g
  • 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 219537-95-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

219537-95-8 / 1,5-bis(5-chloro-2-methylthiophen-3-yl)pentane-1,5-dione

Standard CAS: 219537-95-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219537-95-8
Multi CAS
No
Molecular Formula
C15H14Cl2O2S2
Molecular Weight
361.300000
Exact Mass
359.981227
SMILES
CC1=C(C=C(S1)Cl)C(=O)CCCC(=O)C2=C(SC(=C2)Cl)C
InChI
InChI=1S/C15H14Cl2O2S2/c1-8-10(6-14(16)20-8)12(18)4-3-5-13(19)11-7-15(17)21-9(11)2/h6-7H,3-5H2,1-2H3
InChIKey
YRYNFVOSQUJGMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
90.64
TPSA
34.14

LogP / Solubility

WLOGP
5.97
MLOGP
5.27
XLogP3
5.3
Consensus LogP
5.51
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
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
Yes
Log Kp (skin permeation)
-0.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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