![CAS 1256806-34-4 3-Chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1256806-34-4.png)
CAS RN: 1256806-34-4
3-Chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
- Product code: SSC-030715
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 | Shenzhen | Inquiry |
1256806-34-4 / 3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
Basic Information
CAS
1256806-34-4
Multi CAS
No
Molecular Formula
C7H5ClN2O
Molecular Weight
168.580000
Exact Mass
168.009041
SMILES
C1C2=C(C=C(C=N2)Cl)C(=O)N1
InChI
InChI=1S/C7H5ClN2O/c8-4-1-5-6(9-2-4)3-10-7(5)11/h1-2H,3H2,(H,10,11)
InChIKey
DEIJFACUGWLVHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.42
TPSA
41.99
LogP / Solubility
WLOGP
0.98
MLOGP
0.86
XLogP3
0.4
Consensus LogP
0.75
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
