CAS RN: 1823729-44-7
6-(broMoMethyl)-1-Methylquinazolin-4(1H)-one, 97%(HPLC)
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.20260530 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM927220
1823729-44-7 / 6-(bromomethyl)-1-methylquinazolin-4-one
Basic Information
CAS
1823729-44-7
Multi CAS
No
Molecular Formula
C10H9BrN2O
Molecular Weight
253.090000
Exact Mass
251.989830
SMILES
CN1C=NC(=O)C2=C1C=CC(=C2)CBr
InChI
InChI=1S/C10H9BrN2O/c1-13-6-12-10(14)8-4-7(5-11)2-3-9(8)13/h2-4,6H,5H2,1H3
InChIKey
GLPZBHZOPCQMGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
59.62
TPSA
34.89
LogP / Solubility
WLOGP
1.83
MLOGP
1.62
XLogP3
1.4
Consensus LogP
1.62
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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