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CAS 948349-66-4 4-bromo-3-ethoxymethyl-benzoic acid ethyl ester molecular structure lightbox
CAS RN: 948349-66-4

4-bromo-3-ethoxymethyl-benzoic acid ethyl ester

  • Product code: SSC-210040
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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 948349-66-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

948349-66-4 / ethyl 4-bromo-3-(ethoxymethyl)benzoate

Standard CAS: 948349-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
948349-66-4
Multi CAS
No
Molecular Formula
C12H15BRO3
Molecular Weight
287.150000
Exact Mass
286.020460
InChI
InChI=1S/C12H15BrO3/c1-3-15-8-10-7-9(5-6-11(10)13)12(14)16-4-2/h5-7H,3-4,8H2,1-2H3
InChIKey
GGIIWTIYJXDCQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
65.43
TPSA
35.53

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
2.8
Consensus LogP
2.92
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

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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