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CAS 1117-77-7 METHYL N-ACETYLGLYCINATE molecular structure lightbox
CAS RN: 1117-77-7

METHYL N-ACETYLGLYCINATE

  • Product code: SSC-012284
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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 1117-77-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1117-77-7 / methyl 2-acetamidoacetate

methyl 2-acetamidoacetate | N-Acetylglycine methyl ester | RefChem:813794

Standard CAS: 1117-77-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1117-77-7
Multi CAS
No
Molecular Formula
C5H9NO3
Molecular Weight
131.130000
Exact Mass
131.058243
SMILES
CC(=O)NCC(=O)OC
InChI
InChI=1S/C5H9NO3/c1-4(7)6-3-5(8)9-2/h3H2,1-2H3,(H,6,7)
InChIKey
RFNODQARGNZURK-UHFFFAOYSA-N
Synonyms
methyl 2-acetamidoacetate N-Acetylglycine methyl ester RefChem:813794 634-588-0 Methyl N-acetylglycinate

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
30.7
TPSA
55.4

LogP / Solubility

WLOGP
-0.7
MLOGP
-0.63
XLogP3
-0.5
Consensus LogP
-0.61
Log S (ESOL)
-0.08
Class (ESOL)
Very soluble
Log S (Ali)
-0.13
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.17
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)
-4.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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