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CAS 1246553-28-5 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid molecular structure lightbox
CAS RN: 1246553-28-5

1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid

  • Product code: SSC-028728
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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 1246553-28-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1246553-28-5 / 1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid

Standard CAS: 1246553-28-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1246553-28-5
Multi CAS
No
Molecular Formula
C10H16N2O5
Molecular Weight
244.240000
Exact Mass
244.105922
SMILES
CC(C)(C)OC(=O)N1CC(=O)NCC1C(=O)O
InChI
InChI=1S/C10H16N2O5/c1-10(2,3)17-9(16)12-5-7(13)11-4-6(12)8(14)15/h6H,4-5H2,1-3H3,(H,11,13)(H,14,15)
InChIKey
PYQDNNRESXVUND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.37
TPSA
95.94

LogP / Solubility

WLOGP
-0.19
MLOGP
-0.16
XLogP3
-0.1
Consensus LogP
-0.15
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.35

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501

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