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CAS 16047-57-7 1,2-Bis(benzyloxy)-4-broMobenzene molecular structure lightbox
CAS RN: 16047-57-7

1,2-Bis(benzyloxy)-4-broMobenzene

  • Product code: SSC-068421
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 16047-57-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 0 Out of Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

16047-57-7 / 4-bromo-1,2-bis(phenylmethoxy)benzene

Standard CAS: 16047-57-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16047-57-7
Multi CAS
No
Molecular Formula
C20H17BrO2
Molecular Weight
369.300000
Exact Mass
368.041190
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)OCC3=CC=CC=C3
InChI
InChI=1S/C20H17BrO2/c21-18-11-12-19(22-14-16-7-3-1-4-8-16)20(13-18)23-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKey
LBAPEDPREBPULC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
95.69
TPSA
18.46

LogP / Solubility

WLOGP
5.61
MLOGP
4.95
XLogP3
5.5
Consensus LogP
5.35
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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