[email protected]
CAS 1253452-78-6 KS 176 molecular structure lightbox
CAS RN: 1253452-78-6

KS 176

Product Availability

Choose a grade to view its available package options.

3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250709 100mg In stock Shanghai Inquiry
Batchno.20251001 1g Out of stock Inquiry
Batchno.20260618 250mg In stock Shanghai Inquiry
  • Product code: SSC-030049
GET A QUOTE
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
Request Bulk Quote

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 1253452-78-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1253452-78-6 / N-[4-(2-hydroxyethyl)phenyl]-2-[(4-nitrobenzoyl)amino]benzamide

Standard CAS: 1253452-78-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1253452-78-6
Multi CAS
No
Molecular Formula
C22H19N3O5
Molecular Weight
405.400000
Exact Mass
405.132471
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)CCO)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H19N3O5/c26-14-13-15-5-9-17(10-6-15)23-22(28)19-3-1-2-4-20(19)24-21(27)16-7-11-18(12-8-16)25(29)30/h1-12,26H,13-14H2,(H,23,28)(H,24,27)
InChIKey
LTWQQWSXYYXVGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
3
Molar refractivity
112.68
TPSA
121.57

LogP / Solubility

WLOGP
3.63
MLOGP
3.22
XLogP3
3.5
Consensus LogP
3.45
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us