![CAS 2055777-49-4 2-Nitro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055777-49-4.png)
CAS RN: 2055777-49-4
2-Nitro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile
- Product code: SSC-096769
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2055777-49-4 / 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Basic Information
CAS
2055777-49-4
Multi CAS
No
Molecular Formula
C13H15BN2O4
Molecular Weight
274.080000
Exact Mass
274.112487
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C#N)[N+](=O)[O-]
InChI
InChI=1S/C13H15BN2O4/c1-12(2)13(3,4)20-14(19-12)10-6-5-9(8-15)11(7-10)16(17)18/h5-7H,1-4H3
InChIKey
VXZHLYDQNKIINO-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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