CAS RN: 50874-27-6
Benzene, 1,4-bis(bromomethyl)-2,5-dimethoxy-
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- Product code: starshine_CAS50874-27-6
- Purity/Analytical Methods: >99.0%
50874-27-6 / 1,4-bis(bromomethyl)-2,5-dimethoxybenzene
Basic Information
CAS
50874-27-6
Multi CAS
No
Molecular Formula
C10H12BR2O2
Molecular Weight
324.010000
Exact Mass
323.918360
InChI
InChI=1S/C10H12Br2O2/c1-13-9-3-8(6-12)10(14-2)4-7(9)5-11/h3-4H,5-6H2,1-2H3
InChIKey
YONSJCAXAJEYGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
64.81
TPSA
18.46
LogP / Solubility
WLOGP
3.49
MLOGP
3.09
XLogP3
3
Consensus LogP
3.19
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
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
