CAS RN: 1069115-16-7
Methyl 2-(2-broMo-5-(trifluoroMethyl)phenyl)acetate
- Product code: SSC-008410
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1069115-16-7 / methyl 2-[2-bromo-5-(trifluoromethyl)phenyl]acetate
Methyl 2-[2-Bromo-5-(trifluoromethyl)phenyl]acetate | MFCD30478480 | methyl 2-(2-bromo-5-(trifluoromethyl)phenyl)acetate
Basic Information
CAS
1069115-16-7
Multi CAS
Yes
Molecular Formula
C10H8BrF3O2
Molecular Weight
297.070000
Exact Mass
295.965980
SMILES
COC(=O)CC1=C(C=CC(=C1)C(F)(F)F)Br
InChI
InChI=1S/C10H8BrF3O2/c1-16-9(15)5-6-4-7(10(12,13)14)2-3-8(6)11/h2-4H,5H2,1H3
InChIKey
KDILYTLSFXYMOU-UHFFFAOYSA-N
Synonyms
Methyl 2-[2-Bromo-5-(trifluoromethyl)phenyl]acetate
MFCD30478480
methyl 2-(2-bromo-5-(trifluoromethyl)phenyl)acetate
Methyl2-[2-Bromo-5-(trifluoromethyl)phenyl]acetate
SCHEMBL15524132
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.86
TPSA
26.3
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.3
Consensus LogP
3.1
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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)
-2.27
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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