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: 5g, 10g, 25g, 100g, 500g, 1000g
- Available purity: ≥97%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 5g | -- | 5 In Stock | Shenzhen | Inquiry |
| 5g | ≥97% | 5 In Stock | Shenzhen | Inquiry |
| 10g | -- | 5 In Stock | Hong Kong | Inquiry |
| 10g | ≥97% | 5 In Stock | Shenzhen | Inquiry |
| 25g | -- | 1 In Stock | Beijing | Inquiry |
| 25g | ≥97% | 1 In Stock | Shenzhen | Inquiry |
| 100g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
| 500g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 500g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
| 1000g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 1000g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
1532-97-4 / 4-bromoisoquinoline
Basic Information
CAS
1532-97-4
Multi CAS
No
Molecular Formula
C9H6BrN
Molecular Weight
208.050000
Exact Mass
206.968360
SMILES
C1=CC=C2C(=C1)C=NC=C2Br
InChI
InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
InChIKey
SCRBSGZBTHKAHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
49.44
TPSA
12.89
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly 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)
-1.86
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 (97.9%): 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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- Product Code: SSC-152658
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