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CAS 180729-91-3 4,4′-Dinonyl-2,2′-bithiazole molecular structure lightbox
CAS RN: 180729-91-3

4,4′-Dinonyl-2,2′-bithiazole

  • Product code: SSC-081932
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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: ＞97%
  • 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 180729-91-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

180729-91-3 / 4-nonyl-2-(4-nonyl-1,3-thiazol-2-yl)-1,3-thiazole

Standard CAS: 180729-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180729-91-3
Multi CAS
No
Molecular Formula
C24H40N2S2
Molecular Weight
420.700000
Exact Mass
420.263292
SMILES
CCCCCCCCCC1=CSC(=N1)C2=NC(=CS2)CCCCCCCCC
InChI
InChI=1S/C24H40N2S2/c1-3-5-7-9-11-13-15-17-21-19-27-23(25-21)24-26-22(20-28-24)18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKey
FNAZWICXOXNWDC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
17
H-bond acceptors
4
Molar refractivity
126.62
TPSA
25.78

LogP / Solubility

WLOGP
8.85
MLOGP
7.82
XLogP3
10.6
Consensus LogP
9.09
Log S (ESOL)
-7.17
Class (ESOL)
Insoluble
Log S (Ali)
-9.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.78
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)
1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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