![CAS 1344045-86-8 1-Bromo-4-[4-(bromomethyl)phenoxy]benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82692814(1).gif)
CAS RN: 1344045-86-8
1-Bromo-4-[4-(bromomethyl)phenoxy]benzene
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250116 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1344045-86-8
- Purity/Analytical Methods: >99.0%
1344045-86-8 / 1-bromo-4-[4-(bromomethyl)phenoxy]benzene
Basic Information
CAS
1344045-86-8
Multi CAS
No
Molecular Formula
C13H10Br2O
Molecular Weight
342.020000
Exact Mass
341.907790
SMILES
C1=CC(=CC=C1CBr)OC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H10Br2O/c14-9-10-1-5-12(6-2-10)16-13-7-3-11(15)4-8-13/h1-8H,9H2
InChIKey
ZPSMIZFXQPWXAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
73.29
TPSA
9.23
LogP / Solubility
WLOGP
5.14
MLOGP
4.54
XLogP3
4.7
Consensus LogP
4.79
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.51
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)
-1.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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