CAS RN: 22312-80-7
2-(CHLOROMETHYL)-3-(4-METHYLPHENYL)QUINAZOLIN-4(3H)-ONE
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.20250718 | 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS22312-80-7
- Purity/Analytical Methods: >99.0%
22312-80-7 / 2-(chloromethyl)-3-(4-methylphenyl)quinazolin-4-one
Basic Information
CAS
22312-80-7
Multi CAS
No
Molecular Formula
C16H13ClN2O
Molecular Weight
284.740000
Exact Mass
284.071641
SMILES
CC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)CCl
InChI
InChI=1S/C16H13ClN2O/c1-11-6-8-12(9-7-11)19-15(10-17)18-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3
InChIKey
OZHLXITVGGWFEF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
81.63
TPSA
34.89
LogP / Solubility
WLOGP
3.43
MLOGP
3.03
XLogP3
3.1
Consensus LogP
3.19
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly 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)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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