![CAS 25823-50-1 3-CHLORO-5,6-DIHYDRO-BENZO[H]CINNOLINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/25823-50-1.gif)
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 | Hong Kong | Inquiry |
25823-50-1 / 3-chloro-5,6-dihydrobenzo[h]cinnoline
Basic Information
CAS
25823-50-1
Multi CAS
No
Molecular Formula
C12H9ClN2
Molecular Weight
216.660000
Exact Mass
216.045426
SMILES
C1CC2=CC(=NN=C2C3=CC=CC=C31)Cl
InChI
InChI=1S/C12H9ClN2/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2
InChIKey
AWCLLRQTVFHVBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.17
H-bond acceptors
2
Molar refractivity
59.89
TPSA
25.78
LogP / Solubility
WLOGP
2.9
MLOGP
2.55
XLogP3
2.8
Consensus LogP
2.75
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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