CAS RN: 2167876-85-7
methyl 5-bromo-2-methyl-3-(trifluoromethyl)benzoate
- Product code: SSC-104139
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 | Hong Kong | Inquiry |
2167876-85-7 / methyl 5-bromo-2-methyl-3-(trifluoromethyl)benzoate
Basic Information
CAS
2167876-85-7
Multi CAS
No
Molecular Formula
C10H8BrF3O2
Molecular Weight
297.070000
Exact Mass
295.965980
SMILES
CC1=C(C=C(C=C1C(F)(F)F)Br)C(=O)OC
InChI
InChI=1S/C10H8BrF3O2/c1-5-7(9(15)16-2)3-6(11)4-8(5)10(12,13)14/h3-4H,1-2H3
InChIKey
XYSCGGKJDWBLHC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.22
TPSA
26.3
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
3.7
Consensus LogP
3.47
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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
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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