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, 0.1g, 1g, 0.25g, 10g
- 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 |
|---|---|---|---|---|
| 5g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 0.1g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
885698-70-4 / 1-(4-bromoindazol-1-yl)ethanone
Basic Information
CAS
885698-70-4
Multi CAS
No
Molecular Formula
BC9H7ORn2
Molecular Weight
239.070000
Exact Mass
237.974180
InChI
InChI=1S/C9H7BrN2O/c1-6(13)12-9-4-2-3-8(10)7(9)5-11-12/h2-5H,1H3
InChIKey
MZBRBDKGAIDUPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
53.73
TPSA
34.89
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.1
Consensus LogP
2.24
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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)
-2.43
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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