![CAS 2007920-25-2 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2007920-25-2.png)
CAS RN: 2007920-25-2
4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid 1,1-dimethylethyl ester
- Product code: SSC-094727
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 |
2007920-25-2 / tert-butyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
Basic Information
CAS
2007920-25-2
Multi CAS
No
Molecular Formula
C18H17FN2O3
Molecular Weight
328.300000
Exact Mass
328.122321
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)F)OC2=CN=C3C(=C2)C=CN3
InChI
InChI=1S/C18H17FN2O3/c1-18(2,3)24-17(22)14-5-4-12(19)9-15(14)23-13-8-11-6-7-20-16(11)21-10-13/h4-10H,1-3H3,(H,20,21)
InChIKey
GEDSCQZIOWXXTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.74
TPSA
64.21
LogP / Solubility
WLOGP
4.45
MLOGP
3.93
XLogP3
3.8
Consensus LogP
4.06
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
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)
-1.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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