CAS RN: 1111638-03-9
2-Methyl-7-azaindole-5-boronic acid pinacol ester
- Product code: SSC-012028
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1111638-03-9 / 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
2-METHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-B]PYRIDINE | 2-METHYL-7-AZAINDOLE-5-BORONIC ACID PINACOL ESTER | 2-METHYL-5-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-B]PYRIDINE
Basic Information
CAS
1111638-03-9
Multi CAS
Yes
Molecular Formula
C14H19BN2O2
Molecular Weight
258.130000
Exact Mass
258.153958
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(NC(=C3)C)N=C2
InChI
InChI=1S/C14H19BN2O2/c1-9-6-10-7-11(8-16-12(10)17-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
InChIKey
KVLJIEMTAFYRLZ-UHFFFAOYSA-N
Synonyms
2-METHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-B]PYRIDINE
2-METHYL-7-AZAINDOLE-5-BORONIC ACID PINACOL ESTER
2-METHYL-5-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-B]PYRIDINE
MFCD12923384
(2-Methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)boronic acid pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.55
TPSA
47.14
LogP / Solubility
WLOGP
2.17
MLOGP
1.92
XLogP3
2.17
Consensus LogP
2.09
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
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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