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CAS 130892-40-9 tert-Butyl 2-((tert-butoxycarbonyl)amino)-2-cyanoacetate molecular structure lightbox
CAS RN: 130892-40-9

tert-Butyl 2-((tert-butoxycarbonyl)amino)-2-cyanoacetate

  • Product code: SSC-037435
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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 130892-40-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

130892-40-9 / tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

Standard CAS: 130892-40-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130892-40-9
Multi CAS
No
Molecular Formula
C12H20N2O4
Molecular Weight
256.300000
Exact Mass
256.142307
SMILES
CC(C)(C)OC(=O)C(C#N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H20N2O4/c1-11(2,3)17-9(15)8(7-13)14-10(16)18-12(4,5)6/h8H,1-6H3,(H,14,16)
InChIKey
QGFWEMSKFGZLRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.62
TPSA
88.42

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.8
Consensus LogP
1.69
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

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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