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CAS 885531-23-7 2-AZEPAN-1-YL-5-(MORPHOLIN-4-YLSULFONYL)ANILINE molecular structure lightbox
CAS RN: 885531-23-7

2-AZEPAN-1-YL-5-(MORPHOLIN-4-YLSULFONYL)ANILINE

  • Product code: SSC-199645
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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 885531-23-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

885531-23-7 / 2-(azepan-1-yl)-5-morpholin-4-ylsulfonylaniline

Standard CAS: 885531-23-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885531-23-7
Multi CAS
No
Molecular Formula
C16H25N3O3S
Molecular Weight
339.500000
Exact Mass
339.161663
InChI
InChI=1S/C16H25N3O3S/c17-15-13-14(23(20,21)19-9-11-22-12-10-19)5-6-16(15)18-7-3-1-2-4-8-18/h5-6,13H,1-4,7-12,17H2
InChIKey
YCQBQUCVWVMBNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.11
TPSA
75.87

LogP / Solubility

WLOGP
1.67
MLOGP
1.49
XLogP3
1.3
Consensus LogP
1.49
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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