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 | Shanghai | Inquiry |
1046831-97-3 / 4-bromo-1-(trifluoromethyl)pyrazole
4-bromo-1-(trifluoromethyl)-1H-pyrazole | RefChem:98001 | 817-637-2
Basic Information
CAS
1046831-97-3
Multi CAS
No
Molecular Formula
C4H2BrF3N2
Molecular Weight
214.970000
Exact Mass
213.935350
SMILES
C1=C(C=NN1C(F)(F)F)Br
InChI
InChI=1S/C4H2BrF3N2/c5-3-1-9-10(2-3)4(6,7)8/h1-2H
InChIKey
OPOXCQUYNYTHDA-UHFFFAOYSA-N
Synonyms
4-bromo-1-(trifluoromethyl)-1H-pyrazole
RefChem:98001
817-637-2
4-bromo-1-(trifluoromethyl)pyrazole
4-BroMo-1-trifluoroMethyl-1H-pyrazole
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
H-bond acceptors
2
Molar refractivity
31.22
TPSA
17.82
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
2
Consensus LogP
2
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately 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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Irritant
Signal
Warning
GHS Hazard Statements
H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
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![CAS 1046861-17-9 2-AMINO-4-CHLORO-5,7-DIHYDRO-PYRROLO[3,4-D]PYRIMIDINE-6-CARBOXYLIC ACID ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1046861-17-9.gif)
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