CAS RN: 1222174-92-6
Methyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate
- Product code: SSC-025210
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 0.1g, 0.25g, 100g
- Available purity: >97%
- Inventory rows with stock: 7
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 5 In Stock | Shanghai | Inquiry |
| 10g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 5 In Stock | Beijing | Inquiry |
| 0.1g | >97% | 3 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 3 In Stock | Beijing | Inquiry |
| 100g | >97% | 2 In Stock | Shenzhen | Inquiry |
1222174-92-6 / methyl 5-bromo-1-methylpyrazole-3-carboxylate
Basic Information
CAS
1222174-92-6
Multi CAS
No
Molecular Formula
C6H7BrN2O2
Molecular Weight
219.040000
Exact Mass
217.969090
SMILES
CN1C(=CC(=N1)C(=O)OC)Br
InChI
InChI=1S/C6H7BrN2O2/c1-9-5(7)3-4(8-9)6(10)11-2/h3H,1-2H3
InChIKey
FCRCTHGEYAIIIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
42.25
TPSA
44.12
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
1.4
Consensus LogP
1.08
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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