CAS RN: 5952-59-0
1-(2-BROMOETHOXY)-4-TERT-BUTYLBENZENE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS5952-59-0
- Purity/Analytical Methods: >99.0%
5952-59-0 / 1-(2-bromoethoxy)-4-tert-butylbenzene
Basic Information
CAS
5952-59-0
Multi CAS
Yes
Molecular Formula
C12H17BRO
Molecular Weight
257.170000
Exact Mass
256.046280
InChI
InChI=1S/C12H17BrO/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-7H,8-9H2,1-3H3
InChIKey
FUKSVLFLNLWAFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
64.43
TPSA
9.23
LogP / Solubility
WLOGP
3.76
MLOGP
3.31
XLogP3
4.3
Consensus LogP
3.79
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
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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