![CAS 945865-21-4 1H-PYRROLO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-, ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/945865-21-4.gif)
CAS RN: 945865-21-4
1H-PYRROLO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-, ETHYL ESTER
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251020 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS945865-21-4
- Purity/Analytical Methods: >99.0%
945865-21-4 / ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Basic Information
CAS
945865-21-4
Multi CAS
Yes
Molecular Formula
BC16H21N2O4
Molecular Weight
316.200000
Exact Mass
316.159437
InChI
InChI=1S/C16H21BN2O4/c1-6-21-14(20)12-9-10-11(7-8-18-13(10)19-12)17-22-15(2,3)16(4,5)23-17/h7-9H,6H2,1-5H3,(H,18,19)
InChIKey
ASJLKKDRSVTTNO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.77
TPSA
73.44
LogP / Solubility
WLOGP
2.04
MLOGP
1.81
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly 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)
-3.2
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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![CAS 945892-88-6 2,8-DIAZASPIRO[4.5]DECAN-3-ONE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/945892-88-6.gif)
