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CAS 1217702-80-1 1,3-Piperazinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-methyl ester, hydrochloride (1:1), (3S)- molecular structure lightbox
CAS RN: 1217702-80-1

1,3-Piperazinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-methyl ester, hydrochloride (1:1), (3S)-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250321 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-024485
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1217702-80-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1217702-80-1 / 1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride

Standard CAS: 1217702-80-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217702-80-1
Multi CAS
No
Molecular Formula
C11H21ClN2O4
Molecular Weight
280.750000
Exact Mass
280.118985
SMILES
CC(C)(C)OC(=O)N1CCN[C@@H](C1)C(=O)OC.Cl
InChI
InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4;/h8,12H,5-7H2,1-4H3;1H/t8-;/m0./s1
InChIKey
MEZKKNPBRVNHQT-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.86
TPSA
67.87

LogP / Solubility

WLOGP
0.79
MLOGP
0.7
XLogP3
0.79
Consensus LogP
0.76
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.87

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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