CAS RN: 32687-39-1
2-broMo-1-(4-(trifluoroMethyl)phenyl)ethanol
- Product code: SSC-138318
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 | Shanghai | Inquiry |
32687-39-1 / 2-bromo-1-[4-(trifluoromethyl)phenyl]ethanol
Basic Information
CAS
32687-39-1
Multi CAS
No
Molecular Formula
BC9H8ORf3
Molecular Weight
269.060000
Exact Mass
267.971060
InChI
InChI=1S/C9H8BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4,8,14H,5H2
InChIKey
LSGUJSAWIOISJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.2
TPSA
20.23
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
2.7
Consensus LogP
2.87
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
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)
-2.14
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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