CAS RN: 474806-63-8
(4-bromo-2-fluorophenylcarbamoyl)methyl acetate
- Product code: SSC-154433
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
474806-63-8 / [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] acetate
Basic Information
CAS
474806-63-8
Multi CAS
No
Molecular Formula
BC10H9NO3Rf
Molecular Weight
290.090000
Exact Mass
288.974980
InChI
InChI=1S/C10H9BrFNO3/c1-6(14)16-5-10(15)13-9-3-2-7(11)4-8(9)12/h2-4H,5H2,1H3,(H,13,15)
InChIKey
GCVMSIAMALLUBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.36
TPSA
55.4
LogP / Solubility
WLOGP
2.09
MLOGP
1.85
XLogP3
1.9
Consensus LogP
1.95
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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