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CAS 17172-81-5 2-(4-ACETYL-PHENOXY)-N-O-TOLYL-ACETAMIDE molecular structure lightbox
CAS RN: 17172-81-5

2-(4-ACETYL-PHENOXY)-N-O-TOLYL-ACETAMIDE

  • Product code: SSC-075591
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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: 0.25g
  • 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 17172-81-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

17172-81-5 / 2-(4-acetylphenoxy)-N-(2-methylphenyl)acetamide

Standard CAS: 17172-81-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17172-81-5
Multi CAS
No
Molecular Formula
C17H17NO3
Molecular Weight
283.320000
Exact Mass
283.120843
SMILES
CC1=CC=CC=C1NC(=O)COC2=CC=C(C=C2)C(=O)C
InChI
InChI=1S/C17H17NO3/c1-12-5-3-4-6-16(12)18-17(20)11-21-15-9-7-14(8-10-15)13(2)19/h3-10H,11H2,1-2H3,(H,18,20)
InChIKey
VJPRCFLNXLDXPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.75
TPSA
55.4

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
2.2
Consensus LogP
2.75
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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