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: 1g, 5g, 10g, 25g, 100g
- Available purity: >98%
- Inventory rows with stock: 2
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >98% | 5 In Stock | Shanghai | Inquiry |
| 5g | >98% | 2 In Stock | Shenzhen | Inquiry |
| 10g | >98% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | >98% | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | >98% | 0 Out of Stock | Beijing | Inquiry |
7742-73-6 / 1,3-dichloroisoquinoline
Basic Information
CAS
7742-73-6
Multi CAS
No
Molecular Formula
C9H5CL2N
Molecular Weight
198.050000
Exact Mass
196.979905
InChI
InChI=1S/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H
InChIKey
BRGZEQXWZWBPJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
51.76
TPSA
12.89
LogP / Solubility
WLOGP
3.54
MLOGP
3.12
XLogP3
4
Consensus LogP
3.55
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly 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)
-1.41
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
