![CAS 1025719-14-5 tert-Butyl 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrrolo[2,3-b]pyridine-1-carbo98% molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1025719-14-5.gif)
CAS RN: 1025719-14-5
tert-Butyl 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrrolo[2,3-b]pyridine-1-carbo98%
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.20250727 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1025719-14-5
- Purity/Analytical Methods: >99.0%
1025719-14-5 / tert-butyl 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
TERT-BUTYL 5-BROMO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLATE | 1-BOC-5-bromopyrrolo[2,3-b]pyridine-3-boronic acid, pinacol ester | MFCD12407269
Basic Information
CAS
1025719-14-5
Multi CAS
Yes
Molecular Formula
C18H24BBrN2O4
Molecular Weight
423.100000
Exact Mass
422.101250
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=N3)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H24BBrN2O4/c1-16(2,3)24-15(23)22-10-13(12-8-11(20)9-21-14(12)22)19-25-17(4,5)18(6,7)26-19/h8-10H,1-7H3
InChIKey
SDQGAPHZJCNKFB-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 5-BROMO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLATE
1-BOC-5-bromopyrrolo[2,3-b]pyridine-3-boronic acid, pinacol ester
MFCD12407269
tert-butyl 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
104.78
TPSA
62.58
LogP / Solubility
WLOGP
3.88
MLOGP
3.44
XLogP3
3.88
Consensus LogP
3.73
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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