CAS RN: 1218791-27-5
4-Nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250202 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1218791-27-5
- Purity/Analytical Methods: >99.0%
1218791-27-5 / 4-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Basic Information
CAS
1218791-27-5
Multi CAS
No
Molecular Formula
C13H15BN2O4
Molecular Weight
274.080000
Exact Mass
274.112487
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C#N)[N+](=O)[O-]
InChI
InChI=1S/C13H15BN2O4/c1-12(2)13(3,4)20-14(19-12)10-7-9(8-15)5-6-11(10)16(17)18/h5-7H,1-4H3
InChIKey
XGIWPDLRNUKSKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
73.53
TPSA
85.39
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
1.77
Consensus LogP
1.7
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly 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)
-3.14
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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