![CAS 1350626-27-5 1-Benzyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32693649(1).gif)
CAS RN: 1350626-27-5
1-Benzyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
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.20260402 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1350626-27-5
- Purity/Analytical Methods: >99.0%
1350626-27-5 / 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
Basic Information
CAS
1350626-27-5
Multi CAS
No
Molecular Formula
C20H23BN2O2
Molecular Weight
334.200000
Exact Mass
334.185258
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC=N3)CC4=CC=CC=C4
InChI
InChI=1S/C20H23BN2O2/c1-19(2)20(3,4)25-21(24-19)17-14-23(13-15-9-6-5-7-10-15)18-16(17)11-8-12-22-18/h5-12,14H,13H2,1-4H3
InChIKey
TXYJAQWDYBJALP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
100.99
TPSA
36.28
LogP / Solubility
WLOGP
3.38
MLOGP
2.99
XLogP3
3.38
Consensus LogP
3.25
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
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
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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