![CAS 13036-53-8 2-Chloro-5,6-dihydrobenzo[h]quinazoline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/13036-53-8.gif)
CAS RN: 13036-53-8
2-Chloro-5,6-dihydrobenzo[h]quinazoline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251128 | 100mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS13036-53-8
- Purity/Analytical Methods: >99.0%
13036-53-8 / 2-chloro-5,6-dihydrobenzo[h]quinazoline
Basic Information
CAS
13036-53-8
Multi CAS
No
Molecular Formula
C12H9ClN2
Molecular Weight
216.660000
Exact Mass
216.045426
SMILES
C1CC2=CN=C(N=C2C3=CC=CC=C31)Cl
InChI
InChI=1S/C12H9ClN2/c13-12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)15-12/h1-4,7H,5-6H2
InChIKey
NBVWPKBPZNKRDG-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
3.1
Consensus LogP
2.85
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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