CAS RN: 1131587-92-2
Methyl 5-broMo-2-hydroxy-4-(trifluoroMethyl)benzoate
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.20251119 | 50mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1131587-92-2
- Purity/Analytical Methods: >99.0%
1131587-92-2 / methyl 5-bromo-2-hydroxy-4-(trifluoromethyl)benzoate
methyl 5-bromo-2-hydroxy-4-(trifluoromethyl)benzoate | MFCD11110855 | Methyl5-bromo-2-hydroxy-4-(trifluoromethyl)benzoate
Basic Information
CAS
1131587-92-2
Multi CAS
No
Molecular Formula
C9H6BrF3O3
Molecular Weight
299.040000
Exact Mass
297.945240
SMILES
COC(=O)C1=CC(=C(C=C1O)C(F)(F)F)Br
InChI
InChI=1S/C9H6BrF3O3/c1-16-8(15)4-2-6(10)5(3-7(4)14)9(11,12)13/h2-3,14H,1H3
InChIKey
ZFAKQPQSRXDSBA-UHFFFAOYSA-N
Synonyms
methyl 5-bromo-2-hydroxy-4-(trifluoromethyl)benzoate
MFCD11110855
Methyl5-bromo-2-hydroxy-4-(trifluoromethyl)benzoate
SCHEMBL20471822
DTXSID30661002
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.15
TPSA
46.53
LogP / Solubility
WLOGP
2.96
MLOGP
2.62
XLogP3
3.5
Consensus LogP
3.03
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
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)
-2.44
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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