CAS RN: 1150271-70-7
N-Ethyl-2-nitro-4-(4,4,5,5-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.20250226 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1150271-70-7
- Purity/Analytical Methods: >99.0%
1150271-70-7 / N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
N-Ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline | 4-Ethylamino-3-nitrophenylboronic acid, pinacol ester | MFCD12026079
Basic Information
CAS
1150271-70-7
Multi CAS
Yes
Molecular Formula
C14H21BN2O4
Molecular Weight
292.140000
Exact Mass
292.159437
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)NCC)[N+](=O)[O-]
InChI
InChI=1S/C14H21BN2O4/c1-6-16-11-8-7-10(9-12(11)17(18)19)15-20-13(2,3)14(4,5)21-15/h7-9,16H,6H2,1-5H3
InChIKey
BXMDNQXPKGCKNI-UHFFFAOYSA-N
Synonyms
N-Ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
4-Ethylamino-3-nitrophenylboronic acid, pinacol ester
MFCD12026079
4-ethylamino-3-nitrophenylboronic acid pinacol ester
4-(Ethylamino)-3-nitrobenzeneboronic acid, pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.98
TPSA
73.63
LogP / Solubility
WLOGP
2.33
MLOGP
2.06
XLogP3
2.33
Consensus LogP
2.24
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.85
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
2.5
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