CAS RN: 307538-42-7
SMER 28
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.20260125 | 25mg / 50mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTM3106
- Purity/Analytical Methods: >98.0%(HPLC)
307538-42-7 / 6-bromo-N-prop-2-enylquinazolin-4-amine
Basic Information
CAS
307538-42-7
Multi CAS
No
Molecular Formula
BC11H10Rn3
Molecular Weight
264.120000
Exact Mass
263.005810
InChI
InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)
InChIKey
BCPOLXUSCUFDGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.92
TPSA
37.81
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
3.2
Consensus LogP
2.94
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
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
