CAS RN: 326496-51-9
4-(ACETOXYMETHYL)BENZENEBORONIC ACID 97
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS326496-51-9
- Purity/Analytical Methods: >99.0%
326496-51-9 / [4-(acetyloxymethyl)phenyl]boronic acid
Basic Information
CAS
326496-51-9
Multi CAS
No
Molecular Formula
BC9H11O4
Molecular Weight
193.990000
Exact Mass
194.075039
InChI
InChI=1S/C9H11BO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5,12-13H,6H2,1H3
InChIKey
FPQABEOUQSYDPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.74
TPSA
66.76
LogP / Solubility
WLOGP
-0.57
MLOGP
-0.5
XLogP3
-0.57
Consensus LogP
-0.55
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.31
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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