CAS RN: 2007940-85-2
(S)-4-(2,4-Dimethoxybenzyl)-3-methylpiperazin-2-one hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250123 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2007940-85-2
- Purity/Analytical Methods: >99.0%
2007940-85-2 / (3S)-4-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one;hydrochloride
Basic Information
CAS
2007940-85-2
Multi CAS
No
Molecular Formula
C14H21ClN2O3
Molecular Weight
300.780000
Exact Mass
300.124070
SMILES
C[C@H]1C(=O)NCCN1CC2=C(C=C(C=C2)OC)OC.Cl
InChI
InChI=1S/C14H20N2O3.ClH/c1-10-14(17)15-6-7-16(10)9-11-4-5-12(18-2)8-13(11)19-3;/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,17);1H/t10-;/m0./s1
InChIKey
DJEWISUZWIIYRT-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.68
TPSA
50.8
LogP / Solubility
WLOGP
1.45
MLOGP
1.28
XLogP3
1.45
Consensus LogP
1.39
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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