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CAS 1217831-52-1 (R)-Benzyl 3-Methylpiperazine-1-carboxylate hydrochloride molecular structure lightbox
CAS RN: 1217831-52-1

(R)-Benzyl 3-Methylpiperazine-1-carboxylate hydrochloride

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260215 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
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Batchno.20250315 1g Out of stock Inquiry
  • Product code: starshine_CAS1217831-52-1
  • Purity/Analytical Methods: >99.0%
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1217831-52-1 / benzyl (3R)-3-methylpiperazine-1-carboxylate;hydrochloride

Standard CAS: 1217831-52-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217831-52-1
Multi CAS
No
Molecular Formula
C13H19ClN2O2
Molecular Weight
270.750000
Exact Mass
270.113506
SMILES
C[C@@H]1CN(CCN1)C(=O)OCC2=CC=CC=C2.Cl
InChI
InChI=1S/C13H18N2O2.ClH/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12;/h2-6,11,14H,7-10H2,1H3;1H/t11-;/m1./s1
InChIKey
LDHODTYPYWKFPS-RFVHGSKJSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.91
TPSA
41.57

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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