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CAS 428476-06-6 4-(BENZYLOXY)-3-BROMO-5-ETHOXYBENZALDEHYDE molecular structure lightbox
CAS RN: 428476-06-6

4-(BENZYLOXY)-3-BROMO-5-ETHOXYBENZALDEHYDE

  • Product code: SSC-151123
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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: 0.1g
  • 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 428476-06-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

428476-06-6 / 3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde

Standard CAS: 428476-06-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
428476-06-6
Multi CAS
No
Molecular Formula
C16H15BRO3
Molecular Weight
335.190000
Exact Mass
334.020460
InChI
InChI=1S/C16H15BrO3/c1-2-19-15-9-13(10-18)8-14(17)16(15)20-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKey
RWFBRUQCEROCJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
81.47
TPSA
35.53

LogP / Solubility

WLOGP
4.24
MLOGP
3.75
XLogP3
3.9
Consensus LogP
3.96
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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