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CAS 188844-34-0 HX 531 molecular structure lightbox
CAS RN: 188844-34-0

HX 531

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260308 1mg / 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-087931
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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: 0.1g
  • 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 188844-34-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

188844-34-0 / 4-(5,7,7,10,10-pentamethyl-2-nitro-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid

Standard CAS: 188844-34-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188844-34-0
Multi CAS
No
Molecular Formula
C29H29N3O4
Molecular Weight
483.600000
Exact Mass
483.215806
SMILES
CC1(CCC(C2=C1C=C3C(=C2)N(C4=C(C=C(C=C4)[N+](=O)[O-])N=C3C5=CC=C(C=C5)C(=O)O)C)(C)C)C
InChI
InChI=1S/C29H29N3O4/c1-28(2)12-13-29(3,4)22-16-25-20(15-21(22)28)26(17-6-8-18(9-7-17)27(33)34)30-23-14-19(32(35)36)10-11-24(23)31(25)5/h6-11,14-16H,12-13H2,1-5H3,(H,33,34)
InChIKey
SXKPGYKPQPYJER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
141.59
TPSA
96.04

LogP / Solubility

WLOGP
6.89
MLOGP
6.1
XLogP3
7.2
Consensus LogP
6.73
Log S (ESOL)
-7.35
Class (ESOL)
Insoluble
Log S (Ali)
-8.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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