CAS RN: 1803604-33-2
1-(3,5-Dimethylbenzoyl)piperazine 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.20260518 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LIND915907
1803604-33-2 / (3,5-dimethylphenyl)-piperazin-1-ylmethanone;hydrochloride
Basic Information
CAS
1803604-33-2
Multi CAS
No
Molecular Formula
C13H19ClN2O
Molecular Weight
254.750000
Exact Mass
254.118591
SMILES
CC1=CC(=CC(=C1)C(=O)N2CCNCC2)C.Cl
InChI
InChI=1S/C13H18N2O.ClH/c1-10-7-11(2)9-12(8-10)13(16)15-5-3-14-4-6-15;/h7-9,14H,3-6H2,1-2H3;1H
InChIKey
TUXQTZQKTGPSPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.94
TPSA
32.34
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
1.77
Consensus LogP
1.7
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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
Yes
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
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
1-(3-AZETIDINYL)-4-PIPERIDINOL DIHYDROCHLORIDE
- CAS RN: 810680-60-5
- Product Code: LINA926609
-
-
1-(3-Chlorophenyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one
- CAS RN: 96138-46-4
- Product Code: LINC889088
-
1-(3-Chlorophenyl)-5-fluoro-1,3-dihydro-2,1-benzoxaborole
- CAS RN: 845301-90-8
- Product Code: LINC929020
-
1-[(3-Chlorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
- CAS RN: 1415825-07-8
- Product Code: LINC905430
![CAS 96138-46-4 1-(3-Chlorophenyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/96138-46-4.png)
![CAS 1415825-07-8 1-[(3-Chlorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1415825-07-8.png)