CAS RN: 163311-08-8
2-(chloromethyl)-6-fluoroquinazolin-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.20260117 | 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS163311-08-8
- Purity/Analytical Methods: >99.0%
163311-08-8 / 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one
Basic Information
CAS
163311-08-8
Multi CAS
No
Molecular Formula
C9H6ClFN2O
Molecular Weight
212.610000
Exact Mass
212.015269
SMILES
C1=CC2=C(C=C1F)C(=O)NC(=N2)CCl
InChI
InChI=1S/C9H6ClFN2O/c10-4-8-12-7-2-1-5(11)3-6(7)9(14)13-8/h1-3H,4H2,(H,12,13,14)
InChIKey
TWJRYCIXGXFWGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.88
TPSA
45.75
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
1.4
Consensus LogP
1.6
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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