CAS RN: 913836-06-3
4-(2-BROMOETHOXY)PHENYLBORONIC ACID
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS913836-06-3
- Purity/Analytical Methods: >99.0%
913836-06-3 / [4-(2-bromoethoxy)phenyl]boronic acid
Basic Information
CAS
913836-06-3
Multi CAS
No
Molecular Formula
C8H10BBRO3
Molecular Weight
244.880000
Exact Mass
243.990640
InChI
InChI=1S/C8H10BBrO3/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,11-12H,5-6H2
InChIKey
IJUQRBJDVKMDFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.56
TPSA
49.69
LogP / Solubility
WLOGP
0.14
MLOGP
0.13
XLogP3
0.14
Consensus LogP
0.14
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.11
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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- CAS RN: 913836-09-6
- Product Code: starshine_CAS913836-09-6
- Purity/Analytical method: >99.0%
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