CAS RN: 956821-93-5
4-Methylamino-3-nitrophenylboronic acid,pinacol ester
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5 package records1 with current stock1 grade group
- Product code: starshine_CAS956821-93-5
- Purity/Analytical Methods: >99.0%
956821-93-5 / N-methyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Basic Information
CAS
956821-93-5
Multi CAS
Yes
Molecular Formula
BC13H19N2O4
Molecular Weight
278.110000
Exact Mass
278.143787
InChI
InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)9-6-7-10(15-5)11(8-9)16(17)18/h6-8,15H,1-5H3
InChIKey
XTOIYOHQFNGBRM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.36
TPSA
73.63
LogP / Solubility
WLOGP
1.94
MLOGP
1.71
XLogP3
1.94
Consensus LogP
1.86
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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