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CAS 23234-80-2 N-acetylpropargylglycine molecular structure lightbox
CAS RN: 23234-80-2

N-acetylpropargylglycine

  • Product code: SSC-112882
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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 23234-80-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

23234-80-2 / 2-acetamidopent-4-ynoic acid

Standard CAS: 23234-80-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23234-80-2
Multi CAS
No
Molecular Formula
C7H9NO3
Molecular Weight
155.150000
Exact Mass
155.058243
SMILES
CC(=O)NC(CC#C)C(=O)O
InChI
InChI=1S/C7H9NO3/c1-3-4-6(7(10)11)8-5(2)9/h1,6H,4H2,2H3,(H,8,9)(H,10,11)
InChIKey
UKVVXALGBMOHKE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.69
TPSA
66.4

LogP / Solubility

WLOGP
-0.4
MLOGP
-0.36
XLogP3
-0.3
Consensus LogP
-0.35
Log S (ESOL)
-0.35
Class (ESOL)
Very soluble
Log S (Ali)
-0.54
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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