CAS RN: 850351-99-4
1-(3,4-DiMethoxyphenyl)-2-(1-pyrrolidinyl)-1-pentanone Hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250503 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS850351-99-4
- Purity/Analytical Methods: >99.0%
850351-99-4 / 1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride
Basic Information
CAS
850351-99-4
Multi CAS
No
Molecular Formula
C17H26CLNO3
Molecular Weight
327.800000
Exact Mass
327.160121
InChI
InChI=1S/C17H25NO3.ClH/c1-4-7-14(18-10-5-6-11-18)17(19)13-8-9-15(20-2)16(12-13)21-3;/h8-9,12,14H,4-7,10-11H2,1-3H3;1H
InChIKey
XYEHRQWDZMXNMK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.63
TPSA
38.77
LogP / Solubility
WLOGP
3.57
MLOGP
3.16
XLogP3
3.57
Consensus LogP
3.43
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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