CAS RN: 1211533-18-4
5-Bromo-2-trifluoromethyl-pyridin-3-ylamine
- Product code: SSC-022665
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1211533-18-4 / 5-bromo-2-(trifluoromethyl)pyridin-3-amine
5-Bromo-2-trifluoromethyl-pyridin-3-ylamine | 5-BROMO-2-(TRIFLUOROMETHYL)PYRIDIN-3-AMINE | MFCD18254484
Basic Information
CAS
1211533-18-4
Multi CAS
No
Molecular Formula
C6H4BrF3N2
Molecular Weight
241.010000
Exact Mass
239.951000
SMILES
C1=C(C=NC(=C1N)C(F)(F)F)Br
InChI
InChI=1S/C6H4BrF3N2/c7-3-1-4(11)5(12-2-3)6(8,9)10/h1-2H,11H2
InChIKey
VRJBUQOEALODDG-UHFFFAOYSA-N
Synonyms
5-Bromo-2-trifluoromethyl-pyridin-3-ylamine
5-BROMO-2-(TRIFLUOROMETHYL)PYRIDIN-3-AMINE
MFCD18254484
SCHEMBL22447739
SCHEMBL30598681
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.35
TPSA
38.91
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
1.8
Consensus LogP
2.14
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly 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)
-2.45
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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