CAS RN: 1311197-93-9
1-(4-Bromo-2-fluorophenyl)butan-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.20250227 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1311197-93-9
- Purity/Analytical Methods: >99.0%
1311197-93-9 / 1-(4-bromo-2-fluorophenyl)butan-1-one
Basic Information
CAS
1311197-93-9
Multi CAS
No
Molecular Formula
C10H10BrFO
Molecular Weight
245.090000
Exact Mass
243.989910
SMILES
CCCC(=O)C1=C(C=C(C=C1)Br)F
InChI
InChI=1S/C10H10BrFO/c1-2-3-10(13)8-5-4-7(11)6-9(8)12/h4-6H,2-3H2,1H3
InChIKey
MHTRFRWNHCLIGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
53.34
TPSA
17.07
LogP / Solubility
WLOGP
3.57
MLOGP
3.15
XLogP3
3.2
Consensus LogP
3.31
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
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)
-1.68
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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