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CAS 127338-44-7 Ethyl 7-bromo-3-hydroxy-2-naphthoate molecular structure lightbox
CAS RN: 127338-44-7

Ethyl 7-bromo-3-hydroxy-2-naphthoate

  • Product code: SSC-034854
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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 127338-44-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

127338-44-7 / ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate

Standard CAS: 127338-44-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127338-44-7
Multi CAS
No
Molecular Formula
C13H11BrO3
Molecular Weight
295.130000
Exact Mass
293.989160
SMILES
CCOC(=O)C1=C(C=C2C=CC(=CC2=C1)Br)O
InChI
InChI=1S/C13H11BrO3/c1-2-17-13(16)11-6-9-5-10(14)4-3-8(9)7-12(11)15/h3-7,15H,2H2,1H3
InChIKey
LTEASLKGJBLLJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.27
TPSA
46.53

LogP / Solubility

WLOGP
3.48
MLOGP
3.08
XLogP3
4.3
Consensus LogP
3.62
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
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)
-2.05

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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