![CAS 150450-53-6 4-[[3,4-(METHYLENEDIOXY)BENZYL]AMINO]-6-CHLOROQUINAZOLINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/150450-53-6.gif)
CAS RN: 150450-53-6
4-[[3,4-(METHYLENEDIOXY)BENZYL]AMINO]-6-CHLOROQUINAZOLINE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250505 | 10mg / 25mg / 50mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS150450-53-6
- Purity/Analytical Methods: >99.0%
150450-53-6 / N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine
Basic Information
CAS
150450-53-6
Multi CAS
No
Molecular Formula
C16H12ClN3O2
Molecular Weight
313.740000
Exact Mass
313.061804
SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)Cl
InChI
InChI=1S/C16H12ClN3O2/c17-11-2-3-13-12(6-11)16(20-8-19-13)18-7-10-1-4-14-15(5-10)22-9-21-14/h1-6,8H,7,9H2,(H,18,19,20)
InChIKey
CNODHOSDWZLJGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.44
TPSA
56.27
LogP / Solubility
WLOGP
3.62
MLOGP
3.2
XLogP3
3.8
Consensus LogP
3.54
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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