![CAS 1644629-23-1 1-Methyl-4-(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/2023/05/1644629-23-1.gif)
CAS RN: 1644629-23-1
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
- Product code: SSC-071904
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 | Shenzhen | Inquiry |
1644629-23-1 / 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
Basic Information
CAS
1644629-23-1
Multi CAS
No
Molecular Formula
C14H19BN2O2
Molecular Weight
258.130000
Exact Mass
258.153958
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C=CN(C3=NC=C2)C
InChI
InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5/h6-9H,1-5H3
InChIKey
BFRBLULHLJISQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
76.43
TPSA
36.28
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.87
Consensus LogP
1.8
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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