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, 100g
- Available purity: >95%
- Inventory rows with stock: 1
- 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% | 1 In Stock | Shenzhen | Inquiry |
| 0.1g | >95% | 0 Out of Stock | Beijing | Inquiry |
| 0.25g | >95% | 0 Out of Stock | Shanghai | Inquiry |
| 5g | >95% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | >95% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
22612-89-1 / 1,1,3,3-tetrabromopropan-2-one
Basic Information
CAS
22612-89-1
Multi CAS
No
Molecular Formula
C3H2Br4O
Molecular Weight
373.660000
Exact Mass
373.679820
SMILES
C(C(=O)C(Br)Br)(Br)Br
InChI
InChI=1S/C3H2Br4O/c4-2(5)1(8)3(6)7/h2-3H
InChIKey
SAMNBOHOBWEEEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
48.29
TPSA
17.07
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
3.3
Consensus LogP
2.85
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
