CAS RN: 1269293-80-2
5-bromo-1-methyl-1H-pyrazole-4-carbonitrile
- Product code: SSC-034251
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, 0.1g, 0.25g, 5g, 10g, 25g
- Available purity: ≥97%
- Inventory rows with stock: 3
- 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 |
| 0.1g | ≥97% | 2 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥97% | 2 In Stock | Beijing | Inquiry |
| 5g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
1269293-80-2 / 5-bromo-1-methylpyrazole-4-carbonitrile
Basic Information
CAS
1269293-80-2
Multi CAS
No
Molecular Formula
C5H4BrN3
Molecular Weight
186.010000
Exact Mass
184.958860
SMILES
CN1C(=C(C=N1)C#N)Br
InChI
InChI=1S/C5H4BrN3/c1-9-5(6)4(2-7)3-8-9/h3H,1H3
InChIKey
BFZMLKFSKFFWCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
H-bond acceptors
3
Molar refractivity
35.62
TPSA
41.61
LogP / Solubility
WLOGP
1.05
MLOGP
0.93
XLogP3
1
Consensus LogP
0.99
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-3.11
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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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