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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
641571-03-1 / tert-butyl N-[3-bromo-5-(trifluoromethyl)phenyl]carbamate
Basic Information
CAS
641571-03-1
Multi CAS
No
Molecular Formula
BC12H13NO2Rf3
Molecular Weight
340.140000
Exact Mass
339.008180
InChI
InChI=1S/C12H13BrF3NO2/c1-11(2,3)19-10(18)17-9-5-7(12(14,15)16)4-8(13)6-9/h4-6H,1-3H3,(H,17,18)
InChIKey
PGCWCIPXTAAMTC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69
TPSA
38.33
LogP / Solubility
WLOGP
4.81
MLOGP
4.25
XLogP3
4.1
Consensus LogP
4.39
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
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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