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CAS 218164-28-4 Acetic acid, cyano[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI) molecular structure lightbox
CAS RN: 218164-28-4

Acetic acid, cyano[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI)

  • Product code: SSC-105204
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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: 0.1g
  • 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 218164-28-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

218164-28-4 / 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

Standard CAS: 218164-28-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
218164-28-4
Multi CAS
No
Molecular Formula
C8H12N2O4
Molecular Weight
200.190000
Exact Mass
200.079707
SMILES
CC(C)(C)OC(=O)NC(C#N)C(=O)O
InChI
InChI=1S/C8H12N2O4/c1-8(2,3)14-7(13)10-5(4-9)6(11)12/h5H,1-3H3,(H,10,13)(H,11,12)
InChIKey
KLHAVRMAESBRPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.41
TPSA
99.42

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
0.5
Consensus LogP
0.47
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-3.59

Drug-likeness / Medicinal Chemistry

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

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