![CAS 853577-50-1 3H-Pyrrolo[3,4-c]pyridin-3-one, 4-chloro-1,2-dihydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/853577-50-1.gif)
CAS RN: 853577-50-1
3H-Pyrrolo[3,4-c]pyridin-3-one, 4-chloro-1,2-dihydro-
- Product code: SSC-193708
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
853577-50-1 / 4-chloro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
Basic Information
CAS
853577-50-1
Multi CAS
No
Molecular Formula
C7H5CLN2O
Molecular Weight
168.580000
Exact Mass
168.009041
InChI
InChI=1S/C7H5ClN2O/c8-6-5-4(1-2-9-6)3-10-7(5)11/h1-2H,3H2,(H,10,11)
InChIKey
QKFIPKNZESNEQL-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
0.7
Consensus LogP
0.85
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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