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CAS 680579-19-5 2-(1-TERT-BUTOXYCARBONYLPIPERAZIN-4-YL)PROPIONIC ACID molecular structure lightbox
CAS RN: 680579-19-5

2-(1-TERT-BUTOXYCARBONYLPIPERAZIN-4-YL)PROPIONIC ACID

  • Product code: SSC-177773
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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: ≥97%
  • 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 680579-19-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

680579-19-5 / 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid

Standard CAS: 680579-19-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
680579-19-5
Multi CAS
Yes
Molecular Formula
C12H22N2O4
Molecular Weight
258.310000
Exact Mass
258.157957
InChI
InChI=1S/C12H22N2O4/c1-9(10(15)16)13-5-7-14(8-6-13)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKey
ZCGDPFOTLCUUFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.48
TPSA
70.08

LogP / Solubility

WLOGP
1.01
MLOGP
0.9
XLogP3
-1.4
Consensus LogP
0.17
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.58

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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