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CAS 1830346-16-1 4-bromo-1-chloro-2-(2-ethoxybenzyl)benzene molecular structure lightbox
CAS RN: 1830346-16-1

4-bromo-1-chloro-2-(2-ethoxybenzyl)benzene

  • Product code: SSC-084690
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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 1830346-16-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

1830346-16-1 / 4-bromo-1-chloro-2-[(2-ethoxyphenyl)methyl]benzene

Standard CAS: 1830346-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1830346-16-1
Multi CAS
No
Molecular Formula
C15H14BrClO
Molecular Weight
325.630000
Exact Mass
323.991660
SMILES
CCOC1=CC=CC=C1CC2=C(C=CC(=C2)Br)Cl
InChI
InChI=1S/C15H14BrClO/c1-2-18-15-6-4-3-5-11(15)9-12-10-13(16)7-8-14(12)17/h3-8,10H,2,9H2,1H3
InChIKey
OJDCRWLGJWSFFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
79.57
TPSA
9.23

LogP / Solubility

WLOGP
5.09
MLOGP
4.5
XLogP3
5.5
Consensus LogP
5.03
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.48
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)
-1.09

Drug-likeness / Medicinal Chemistry

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

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