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 | Beijing | Inquiry |
1256835-84-3 / 1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
Basic Information
CAS
1256835-84-3
Multi CAS
No
Molecular Formula
C9H7FN2O
Molecular Weight
178.160000
Exact Mass
178.054241
SMILES
CC(=O)C1=CNC2=C1C=C(C=N2)F
InChI
InChI=1S/C9H7FN2O/c1-5(13)8-4-12-9-7(8)2-6(10)3-11-9/h2-4H,1H3,(H,11,12)
InChIKey
CQZRZPRRAKTGQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.06
TPSA
45.75
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
1.1
Consensus LogP
1.56
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 1256836-65-3 5-(TRIFLUOROMETHYL)-1H-PYRAZOLO[4,3-B]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256836-65-3.gif)
