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CAS 6642-29-1 6-nitro-1H,3H-naphtho[1,8-cd]pyran-1,3-dione molecular structure lightbox
CAS RN: 6642-29-1

6-nitro-1H,3H-naphtho[1,8-cd]pyran-1,3-dione

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
  • Product code: SSC-176106
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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: 5g
  • 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 6642-29-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shenzhen Inquiry

6642-29-1 / 8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

Standard CAS: 6642-29-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6642-29-1
Multi CAS
Yes
Molecular Formula
C12H5NO5
Molecular Weight
243.170000
Exact Mass
243.016772
InChI
InChI=1S/C12H5NO5/c14-11-7-3-1-2-6-9(13(16)17)5-4-8(10(6)7)12(15)18-11/h1-5H
InChIKey
LKOZHLXUWUBRDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
60.35
TPSA
86.51

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
2.4
Consensus LogP
2.09
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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