CAS RN: 149809-26-7
Ethanone, 1-(6-amino-1,3-benzodioxol-5-yl)-2-chloro- (9CI)
- Product code: SSC-059743
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: 0.05g, 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 0.05g | >97% | 2 In Stock | Beijing | Inquiry |
| 0.1g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 0.25g | >97% | 2 In Stock | Beijing | Inquiry |
| 1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 5g | >97% | 2 In Stock | Shenzhen | Inquiry |
149809-26-7 / 1-(6-amino-1,3-benzodioxol-5-yl)-2-chloroethanone
Basic Information
CAS
149809-26-7
Multi CAS
No
Molecular Formula
C9H8ClNO3
Molecular Weight
213.620000
Exact Mass
213.019271
SMILES
C1OC2=C(O1)C=C(C(=C2)C(=O)CCl)N
InChI
InChI=1S/C9H8ClNO3/c10-3-7(12)5-1-8-9(2-6(5)11)14-4-13-8/h1-2H,3-4,11H2
InChIKey
PRSCCOTYRGOTJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.03
TPSA
61.55
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
1.9
Consensus LogP
1.52
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately 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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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