CAS RN: 2125-49-7
3-(4-METHOXYPHENYL)-N,N-DIMETHYL-3-OXO-1-PROPANAMINIUM CHLORIDE
- Product code: SSC-101485
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: 0.1g, 0.25g, 25g, 1g, 5g, 10g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 0.1g | -- | 5 In Stock | Hong Kong | Inquiry |
| 0.25g | -- | 5 In Stock | Hong Kong | Inquiry |
| 25g | -- | 3 In Stock | Shanghai | Inquiry |
| 25g | >97% | 3 In Stock | Shanghai | Inquiry |
| 0.1g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 1g | -- | 1 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 5g | -- | 1 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 1 In Stock | Beijing | Inquiry |
| 10g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
2125-49-7 / 3-(dimethylamino)-1-(4-methoxyphenyl)propan-1-one;hydrochloride
Basic Information
CAS
2125-49-7
Multi CAS
No
Molecular Formula
C12H18ClNO2
Molecular Weight
243.730000
Exact Mass
243.102607
SMILES
CN(C)CCC(=O)C1=CC=C(C=C1)OC.Cl
InChI
InChI=1S/C12H17NO2.ClH/c1-13(2)9-8-12(14)10-4-6-11(15-3)7-5-10;/h4-7H,8-9H2,1-3H3;1H
InChIKey
WWMSOMMTYFMTPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.74
TPSA
29.54
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.25
Consensus LogP
2.16
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.61
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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