CAS RN: 210228-01-6
1-(4-Bromo-3-methylphenyl)propan-1-one
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.20251016 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS210228-01-6
- Purity/Analytical Methods: >99.0%
210228-01-6 / 1-(4-bromo-3-methylphenyl)propan-1-one
Basic Information
CAS
210228-01-6
Multi CAS
No
Molecular Formula
C10H11BrO
Molecular Weight
227.100000
Exact Mass
225.999330
SMILES
CCC(=O)C1=CC(=C(C=C1)Br)C
InChI
InChI=1S/C10H11BrO/c1-3-10(12)8-4-5-9(11)7(2)6-8/h4-6H,3H2,1-2H3
InChIKey
GNIQKPLAEAAAPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
53.5
TPSA
17.07
LogP / Solubility
WLOGP
3.35
MLOGP
2.95
XLogP3
3.1
Consensus LogP
3.13
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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