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CAS 26226-72-2 ETHYL 4-(2-CHLOROACETAMIDO)BENZOATE molecular structure lightbox
CAS RN: 26226-72-2

ETHYL 4-(2-CHLOROACETAMIDO)BENZOATE

  • Product code: SSC-123445
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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: 5g
  • 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 26226-72-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

26226-72-2 / ethyl 2-[(2-chloroacetyl)amino]benzoate

Standard CAS: 26226-72-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
26226-72-2
Multi CAS
Yes
Molecular Formula
C11H12ClNO3
Molecular Weight
241.670000
Exact Mass
241.050571
InChI
InChI=1S/C11H12ClNO3/c1-2-16-11(15)8-5-3-4-6-9(8)13-10(14)7-12/h3-6H,2,7H2,1H3,(H,13,14)
InChIKey
XTGWPJKSHKMRJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.75
TPSA
55.4

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
2.6
Consensus LogP
2.15
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.75

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

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