CAS RN: 1217471-97-0
(S)-4-N-CBZ-PIPERAZINE-2-CARBOXYLIC ACID METHYL ESTER-HCl
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.20250220 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1217471-97-0
- Purity/Analytical Methods: >99.0%
1217471-97-0 / 1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
Basic Information
CAS
1217471-97-0
Multi CAS
No
Molecular Formula
C14H19ClN2O4
Molecular Weight
314.760000
Exact Mass
314.103335
SMILES
COC(=O)[C@@H]1CN(CCN1)C(=O)OCC2=CC=CC=C2.Cl
InChI
InChI=1S/C14H18N2O4.ClH/c1-19-13(17)12-9-16(8-7-15-12)14(18)20-10-11-5-3-2-4-6-11;/h2-6,12,15H,7-10H2,1H3;1H/t12-;/m0./s1
InChIKey
KBTDRWBNFLCGPG-YDALLXLXSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
79.25
TPSA
67.87
LogP / Solubility
WLOGP
1.19
MLOGP
1.06
XLogP3
1.19
Consensus LogP
1.15
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
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)
-3.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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