CAS RN: 188723-78-6
5-bromo-2-fluoro-N,N-dimethylbenzamide
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.20260627 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS188723-78-6
- Purity/Analytical Methods: >99.0%
188723-78-6 / 5-bromo-2-fluoro-N,N-dimethylbenzamide
Basic Information
CAS
188723-78-6
Multi CAS
No
Molecular Formula
C9H9BrFNO
Molecular Weight
246.080000
Exact Mass
244.985150
SMILES
CN(C)C(=O)C1=C(C=CC(=C1)Br)F
InChI
InChI=1S/C9H9BrFNO/c1-12(2)9(13)7-5-6(10)3-4-8(7)11/h3-5H,1-2H3
InChIKey
YTOTUMVHMIXIEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
52.12
TPSA
20.31
LogP / Solubility
WLOGP
2.29
MLOGP
2.02
XLogP3
2.2
Consensus LogP
2.17
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
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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