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CAS 2216-13-9 8-NITRO-NAPHTHALENE-1-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 2216-13-9

8-NITRO-NAPHTHALENE-1-CARBOXYLIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260102 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-106586
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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: ＞97%
  • 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 2216-13-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

2216-13-9 / 8-nitronaphthalene-1-carboxylic acid

Standard CAS: 2216-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2216-13-9
Multi CAS
No
Molecular Formula
C11H7NO4
Molecular Weight
217.180000
Exact Mass
217.037508
SMILES
C1=CC2=C(C(=C1)C(=O)O)C(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H7NO4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,(H,13,14)
InChIKey
USMKVLABRYGBJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.56
TPSA
80.44

LogP / Solubility

WLOGP
2.45
MLOGP
2.15
XLogP3
2.3
Consensus LogP
2.3
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.31

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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