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CAS 98835-90-6 Octyl 5-N,N-diethylamino-2-phenylsulfonyl-2,4-pentadienoate molecular structure lightbox
CAS RN: 98835-90-6

Octyl 5-N,N-diethylamino-2-phenylsulfonyl-2,4-pentadienoate

  • Product code: SSC-212848
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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 98835-90-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

98835-90-6 / octyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate

Standard CAS: 98835-90-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98835-90-6
Multi CAS
Yes
Molecular Formula
C23H35NO4S
Molecular Weight
421.600000
Exact Mass
421.228680
InChI
InChI=1S/C23H35NO4S/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21/h11-13,15-19H,4-10,14,20H2,1-3H3/b19-15+,22-18+
InChIKey
LBNUXTQQOXBRAR-QDLHNIRWSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
14
H-bond acceptors
5
Molar refractivity
118.11
TPSA
63.68

LogP / Solubility

WLOGP
5.1
MLOGP
4.52
XLogP3
6.3
Consensus LogP
5.31
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.67

Drug-likeness / Medicinal Chemistry

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

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