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CAS 20139-55-3 4′-Chloro-2′-methylacetoacetanilide molecular structure lightbox
CAS RN: 20139-55-3

4′-Chloro-2′-methylacetoacetanilide

  • Product code: SSC-094987
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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: 25g
  • Available purity: ≥98%
  • 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 20139-55-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry

20139-55-3 / N-(4-chloro-2-methylphenyl)-3-oxobutanamide

Standard CAS: 20139-55-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20139-55-3
Multi CAS
No
Molecular Formula
C11H12ClNO2
Molecular Weight
225.670000
Exact Mass
225.055656
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)CC(=O)C
InChI
InChI=1S/C11H12ClNO2/c1-7-5-9(12)3-4-10(7)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)
InChIKey
ODFRAIZRJMUPCP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.12
TPSA
46.17

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.4
Consensus LogP
2.41
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly 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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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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