CAS RN: 945724-02-7
(E)-1-(4-BROMO-2-HYDROXYPHENYL)-3-(DIMETHYLAMINO)PROP-2-EN-1-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.20250115 | 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS945724-02-7
- Purity/Analytical Methods: >99.0%
945724-02-7 / (E)-1-(4-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
Basic Information
CAS
945724-02-7
Multi CAS
Yes
Molecular Formula
BC11H12O2Rn
Molecular Weight
270.120000
Exact Mass
269.005140
InChI
InChI=1S/C11H12BrNO2/c1-13(2)6-5-10(14)9-4-3-8(12)7-11(9)15/h3-7,15H,1-2H3/b6-5+
InChIKey
RPUCSDNSVNQXSP-AATRIKPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.96
TPSA
40.54
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
2.9
Consensus LogP
2.48
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
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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