CAS RN: 1421322-60-2
5-Nitro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251120 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1421322-60-2
- Purity/Analytical Methods: >99.0%
1421322-60-2 / 5-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Basic Information
CAS
1421322-60-2
Multi CAS
No
Molecular Formula
C12H17BN2O4
Molecular Weight
264.090000
Exact Mass
264.128137
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C12H17BN2O4/c1-11(2)12(3,4)19-13(18-11)9-6-5-8(15(16)17)7-10(9)14/h5-7H,14H2,1-4H3
InChIKey
XGGAIVJBQKIURY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
73.22
TPSA
87.62
LogP / Solubility
WLOGP
1.48
MLOGP
1.31
XLogP3
1.48
Consensus LogP
1.42
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28
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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