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CAS 89481-87-8 Methyl 4-acetamido-5-chloro-2-(prop-2-yn-1-yloxy)benzoate molecular structure lightbox
CAS RN: 89481-87-8

Methyl 4-acetamido-5-chloro-2-(prop-2-yn-1-yloxy)benzoate

  • Product code: SSC-201458
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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 89481-87-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

89481-87-8 / methyl 4-acetamido-5-chloro-2-prop-2-ynoxybenzoate

Standard CAS: 89481-87-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89481-87-8
Multi CAS
No
Molecular Formula
C13H12CLNO4
Molecular Weight
281.690000
Exact Mass
281.045486
InChI
InChI=1S/C13H12ClNO4/c1-4-5-19-12-7-11(15-8(2)16)10(14)6-9(12)13(17)18-3/h1,6-7H,5H2,2-3H3,(H,15,16)
InChIKey
WKSGTEJRMLXGEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.42
TPSA
64.63

LogP / Solubility

WLOGP
2.1
MLOGP
1.86
XLogP3
1.7
Consensus LogP
1.89
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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