CAS RN: 1161362-01-1
3-Bromo-5-(trifluoromethyl)phenylacetic acid
- Product code: SSC-016264
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1161362-01-1 / 2-[3-bromo-5-(trifluoromethyl)phenyl]acetic acid
3-Bromo-5-(trifluoromethyl)phenylacetic acid | 2-[3-bromo-5-(trifluoromethyl)phenyl]acetic acid | MFCD13194218
Basic Information
CAS
1161362-01-1
Multi CAS
No
Molecular Formula
C9H6BrF3O2
Molecular Weight
283.040000
Exact Mass
281.950330
SMILES
C1=C(C=C(C=C1C(F)(F)F)Br)CC(=O)O
InChI
InChI=1S/C9H6BrF3O2/c10-7-2-5(3-8(14)15)1-6(4-7)9(11,12)13/h1-2,4H,3H2,(H,14,15)
InChIKey
POLZAYSCKXDHKM-UHFFFAOYSA-N
Synonyms
3-Bromo-5-(trifluoromethyl)phenylacetic acid
2-[3-bromo-5-(trifluoromethyl)phenyl]acetic acid
MFCD13194218
2-(3-bromo-5-(trifluoromethyl)phenyl)acetic acid
[3-bromo-5-(trifluoromethyl)phenyl]acetic acid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.48
TPSA
37.3
LogP / Solubility
WLOGP
3.1
MLOGP
2.73
XLogP3
3
Consensus LogP
2.94
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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)
-2.25
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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![CAS 1161404-71-2 N-[(1R)-2′-amino-3,3′-dibromo-4,4′,6,6′-tetrakis(trifluoromethyl)[1,1′-biphenyl]-2-yl]-P,P-diphenyl-Phosphinous amide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1161404-71-2.gif)
