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CAS 82746-69-8 2-(4-broMonaphthalen-1-yloxy)acetic acid molecular structure lightbox
CAS RN: 82746-69-8

2-(4-broMonaphthalen-1-yloxy)acetic acid

  • Product code: SSC-190798
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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: ≥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 82746-69-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

82746-69-8 / 2-(4-bromonaphthalen-1-yl)oxyacetic acid

Standard CAS: 82746-69-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82746-69-8
Multi CAS
No
Molecular Formula
C12H9BRO3
Molecular Weight
281.100000
Exact Mass
279.973510
InChI
InChI=1S/C12H9BrO3/c13-10-5-6-11(16-7-12(14)15)9-4-2-1-3-8(9)10/h1-6H,7H2,(H,14,15)
InChIKey
HAGPEOVHVBDKNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.78
TPSA
46.53

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
3.5
Consensus LogP
3.09
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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)
-2.26

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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