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CAS 1064157-45-4 Methyl 2-Acetamido-3-(3-pyridyl)propanoate molecular structure lightbox
CAS RN: 1064157-45-4

Methyl 2-Acetamido-3-(3-pyridyl)propanoate

  • Product code: SSC-008085
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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 1064157-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1064157-45-4 / methyl 2-acetamido-3-pyridin-3-ylpropanoate

Methyl 2-Acetamido-3-(3-pyridyl)propanoate | MFCD07700262 | methyl 2-acetamido-3-pyridin-3-ylpropanoate

Standard CAS: 1064157-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1064157-45-4
Multi CAS
No
Molecular Formula
C11H14N2O3
Molecular Weight
222.240000
Exact Mass
222.100442
SMILES
CC(=O)NC(CC1=CN=CC=C1)C(=O)OC
InChI
InChI=1S/C11H14N2O3/c1-8(14)13-10(11(15)16-2)6-9-4-3-5-12-7-9/h3-5,7,10H,6H2,1-2H3,(H,13,14)
InChIKey
KTBROLPHLXUYSN-UHFFFAOYSA-N
Synonyms
Methyl 2-Acetamido-3-(3-pyridyl)propanoate MFCD07700262 methyl 2-acetamido-3-pyridin-3-ylpropanoate SCHEMBL259952 METHYL 2-ACETAMIDO-3-(PYRIDIN-3-YL)PROPANOATE

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.56
TPSA
68.29

LogP / Solubility

WLOGP
0.3
MLOGP
0.27
XLogP3
-0.1
Consensus LogP
0.16
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.86

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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