CAS RN: 133013-30-6
2-Amino-3-bromo-5-trifluoromethyl-benzonitrile
- Product code: SSC-039685
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: >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 |
|---|---|---|---|---|
| 1g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
133013-30-6 / 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile
Basic Information
CAS
133013-30-6
Multi CAS
No
Molecular Formula
C8H4BrF3N2
Molecular Weight
265.030000
Exact Mass
263.951000
SMILES
C1=C(C=C(C(=C1C#N)N)Br)C(F)(F)F
InChI
InChI=1S/C8H4BrF3N2/c9-6-2-5(8(10,11)12)1-4(3-13)7(6)14/h1-2H,14H2
InChIKey
OYUGWGDNFYZWSZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.27
TPSA
49.81
LogP / Solubility
WLOGP
2.92
MLOGP
2.58
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
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
1.5
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