CAS RN: 201227-39-6
5-Bromo-1H-indazole-3-carbonitrile
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: SSC-094933
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
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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 | ≥95% | 2 In Stock | Beijing | Inquiry |
| 0.1g | ≥95% | 1 In Stock | Beijing | Inquiry |
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
201227-39-6 / 5-bromo-1H-indazole-3-carbonitrile
Basic Information
CAS
201227-39-6
Multi CAS
No
Molecular Formula
C8H4BrN3
Molecular Weight
222.040000
Exact Mass
220.958860
SMILES
C1=CC2=C(C=C1Br)C(=NN2)C#N
InChI
InChI=1S/C8H4BrN3/c9-5-1-2-7-6(3-5)8(4-10)12-11-7/h1-3H,(H,11,12)
InChIKey
QIULWQLXNFSZJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.51
TPSA
52.47
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2.3
Consensus LogP
2.15
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
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
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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