CAS RN: 1000773-62-5
2-(BroMoMethyl)-5-(trifluoroMethyl)pyridine
- Product code: SSC-000356
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: ≥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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1000773-62-5 / 2-(bromomethyl)-5-(trifluoromethyl)pyridine
2-(BROMOMETHYL)-5-(TRIFLUOROMETHYL)PYRIDINE | 1000773-62-5 | DTXSID70613944
Basic Information
CAS
1000773-62-5
Multi CAS
Yes
Molecular Formula
C7H5BrF3N
Molecular Weight
240.020000
Exact Mass
238.955750
SMILES
C1=CC(=NC=C1C(F)(F)F)CBr
InChI
InChI=1S/C7H5BrF3N/c8-3-6-2-1-5(4-12-6)7(9,10)11/h1-2,4H,3H2
InChIKey
UMXIAVUQROUXKO-UHFFFAOYSA-N
Synonyms
2-(BROMOMETHYL)-5-(TRIFLUOROMETHYL)PYRIDINE
1000773-62-5
DTXSID70613944
RefChem:253353
DTXCID20564699
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.87
TPSA
12.89
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
2.3
Consensus LogP
2.65
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P370+P378, P403, P403+P233, P405, and P501
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