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, 10g, 5g
- Available purity: ≥98%
- Inventory rows with stock: 10
- 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 | -- | 5 In Stock | Beijing | Inquiry |
| 1g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 0.1g | -- | 2 In Stock | Hong Kong | Inquiry |
| 0.1g | ≥98% | 2 In Stock | Shanghai | Inquiry |
| 0.25g | -- | 2 In Stock | Beijing | Inquiry |
| 0.25g | ≥98% | 2 In Stock | Beijing | Inquiry |
| 10g | -- | 2 In Stock | Shenzhen | Inquiry |
| 10g | ≥98% | 2 In Stock | Shanghai | Inquiry |
| 5g | -- | 1 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 1 In Stock | Beijing | Inquiry |
1646570-98-0 / 4-bromo-1-propan-2-ylpyridin-2-one
Basic Information
CAS
1646570-98-0
Multi CAS
No
Molecular Formula
C8H10BrNO
Molecular Weight
216.070000
Exact Mass
214.994580
SMILES
CC(C)N1C=CC(=CC1=O)Br
InChI
InChI=1S/C8H10BrNO/c1-6(2)10-4-3-7(9)5-8(10)11/h3-6H,1-2H3
InChIKey
UDIQXQQWGQXOHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.79
TPSA
22
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
1.6
Consensus LogP
1.91
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly 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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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