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CAS 253429-15-1 1-Bromo-2-(2,2-diethoxyethoxy)benzene molecular structure lightbox
CAS RN: 253429-15-1

1-Bromo-2-(2,2-diethoxyethoxy)benzene

  • Product code: SSC-121230
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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 253429-15-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

253429-15-1 / 1-bromo-2-(2,2-diethoxyethoxy)benzene

Standard CAS: 253429-15-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
253429-15-1
Multi CAS
No
Molecular Formula
C12H17BrO3
Molecular Weight
289.160000
Exact Mass
288.036110
SMILES
CCOC(COC1=CC=CC=C1Br)OCC
InChI
InChI=1S/C12H17BrO3/c1-3-14-12(15-4-2)9-16-11-8-6-5-7-10(11)13/h5-8,12H,3-4,9H2,1-2H3
InChIKey
INRXEWBAPFKMKA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
66.68
TPSA
27.69

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
3.2
Consensus LogP
3.09
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
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)
-2.19

Drug-likeness / Medicinal Chemistry

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

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