CAS RN: 850567-51-0
3-AMINOBENZENEBORONIC ACID, PINACOL ESTER HYDROCHLORIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS850567-51-0
- Purity/Analytical Methods: >99.0%
850567-51-0 / 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
Basic Information
CAS
850567-51-0
Multi CAS
Yes
Molecular Formula
C12H19BCLNO2
Molecular Weight
255.550000
Exact Mass
255.119737
InChI
InChI=1S/C12H18BNO2.ClH/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;/h5-8H,14H2,1-4H3;1H
InChIKey
JKYHLNAXOSAGCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.82
TPSA
44.48
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.99
Consensus LogP
1.91
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
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
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