![CAS 1039740-71-0 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, 4-chloro-1-[[2-(triMethylsilyl)ethoxy]Methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1039740-71-0.gif)
CAS RN: 1039740-71-0
1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, 4-chloro-1-[[2-(triMethylsilyl)ethoxy]Methyl]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260212 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1039740-71-0
- Purity/Analytical Methods: >99.0%
1039740-71-0 / 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid
4-Chloro-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid | C14H19ClN2O3Si | 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid
Basic Information
CAS
1039740-71-0
Multi CAS
No
Molecular Formula
C14H19ClN2O3Si
Molecular Weight
326.850000
Exact Mass
326.085347
SMILES
C[Si](C)(C)CCOCN1C=CC2=C(C(=CN=C21)C(=O)O)Cl
InChI
InChI=1S/C14H19ClN2O3Si/c1-21(2,3)7-6-20-9-17-5-4-10-12(15)11(14(18)19)8-16-13(10)17/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKey
YYPDDWJAZPVCTI-UHFFFAOYSA-N
Synonyms
4-Chloro-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
C14H19ClN2O3Si
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid
4-chloro-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid
4-Chloro-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.81
TPSA
64.35
LogP / Solubility
WLOGP
3.7
MLOGP
3.27
XLogP3
3.7
Consensus LogP
3.56
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
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
No
Log Kp (skin permeation)
-2.09
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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