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CAS 121809-54-9 2-(4-CARBAMOYLPHENOXY)-2-METHYLPROPIONIC ACID molecular structure lightbox
CAS RN: 121809-54-9

2-(4-CARBAMOYLPHENOXY)-2-METHYLPROPIONIC ACID

  • Product code: SSC-024596
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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 121809-54-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

121809-54-9 / 2-(4-carbamoylphenoxy)-2-methylpropanoic acid

Standard CAS: 121809-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121809-54-9
Multi CAS
No
Molecular Formula
C11H13NO4
Molecular Weight
223.220000
Exact Mass
223.084458
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)N
InChI
InChI=1S/C11H13NO4/c1-11(2,10(14)15)16-8-5-3-7(4-6-8)9(12)13/h3-6H,1-2H3,(H2,12,13)(H,14,15)
InChIKey
LCMOUKCVPZXKLT-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
2
Molar refractivity
57.3
TPSA
89.62

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
0.8
Consensus LogP
0.91
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35

Drug-likeness / Medicinal Chemistry

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

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