![CAS 2304634-59-9 {4-fluoro-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB23358401.gif)
CAS RN: 2304634-59-9
{4-fluoro-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}boronic acid
- Product code: SSC-111917
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 | Shanghai | Inquiry |
2304634-59-9 / [4-fluoro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]boronic acid
Basic Information
CAS
2304634-59-9
Multi CAS
No
Molecular Formula
C16H26BFN2O2Si
Molecular Weight
336.300000
Exact Mass
336.184063
SMILES
B(C1=CN=C2C(=C1F)C=CN2[Si](C(C)C)(C(C)C)C(C)C)(O)O
InChI
InChI=1S/C16H26BFN2O2Si/c1-10(2)23(11(3)4,12(5)6)20-8-7-13-15(18)14(17(21)22)9-19-16(13)20/h7-12,21-22H,1-6H3
InChIKey
HDGCIASUQDJZLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
95.96
TPSA
58.28
LogP / Solubility
WLOGP
2.88
MLOGP
2.55
XLogP3
2.88
Consensus LogP
2.77
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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)
-2.73
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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