CAS RN: 2856-79-3
Benzeneacetic acid, .alpha.-broMo-2-chloro-, ethyl ester
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.20260317 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2856-79-3
- Purity/Analytical Methods: >99.0%
2856-79-3 / ethyl 2-bromo-2-(2-chlorophenyl)acetate
Basic Information
CAS
2856-79-3
Multi CAS
No
Molecular Formula
C10H10BrClO2
Molecular Weight
277.540000
Exact Mass
275.955270
SMILES
CCOC(=O)C(C1=CC=CC=C1Cl)Br
InChI
InChI=1S/C10H10BrClO2/c1-2-14-10(13)9(11)7-5-3-4-6-8(7)12/h3-6,9H,2H2,1H3
InChIKey
SEFGBXSZQZZZEE-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
59.75
TPSA
26.3
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
3.6
Consensus LogP
3.3
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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