CAS RN: 78805-82-0
1-(Bromomethyl)-4-(4-methylphenoxy)benzene
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250320 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS78805-82-0
- Purity/Analytical Methods: >99.0%
78805-82-0 / 1-(bromomethyl)-4-(4-methylphenoxy)benzene
Basic Information
CAS
78805-82-0
Multi CAS
No
Molecular Formula
C14H13BRO
Molecular Weight
277.160000
Exact Mass
276.014980
InChI
InChI=1S/C14H13BrO/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3
InChIKey
HKRYPMOZZMOYTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
70.33
TPSA
9.23
LogP / Solubility
WLOGP
4.68
MLOGP
4.13
XLogP3
4.4
Consensus LogP
4.4
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
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
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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