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CAS 20717-80-0 3-bromonaphthalene-2-carboxylic acid molecular structure lightbox
CAS RN: 20717-80-0

3-bromonaphthalene-2-carboxylic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260311 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-097561
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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 20717-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

20717-80-0 / 3-bromonaphthalene-2-carboxylic acid

Standard CAS: 20717-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20717-80-0
Multi CAS
No
Molecular Formula
C11H7BrO2
Molecular Weight
251.080000
Exact Mass
249.962940
SMILES
C1=CC=C2C=C(C(=CC2=C1)C(=O)O)Br
InChI
InChI=1S/C11H7BrO2/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6H,(H,13,14)
InChIKey
KJEICVAXCBDOSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.61
TPSA
37.3

LogP / Solubility

WLOGP
3.3
MLOGP
2.91
XLogP3
3.4
Consensus LogP
3.2
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

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

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