CAS RN: 1214910-61-8
(2-Bromo-5-fluorophenyl)acetic acid ethyl ester
- Product code: SSC-023974
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 | Beijing | Inquiry |
1214910-61-8 / ethyl 2-(2-bromo-5-fluorophenyl)acetate
Basic Information
CAS
1214910-61-8
Multi CAS
No
Molecular Formula
C10H10BrFO2
Molecular Weight
261.090000
Exact Mass
259.984820
SMILES
CCOC(=O)CC1=C(C=CC(=C1)F)Br
InChI
InChI=1S/C10H10BrFO2/c1-2-14-10(13)6-7-5-8(12)3-4-9(7)11/h3-5H,2,6H2,1H3
InChIKey
VJIZBDVPORTFJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
54.44
TPSA
26.3
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.9
Consensus LogP
2.66
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.4
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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