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CAS 71953-89-4 2-acetamido-3-(4-methyl-1h-indol-3-yl)propanoic acid molecular structure lightbox
CAS RN: 71953-89-4

2-acetamido-3-(4-methyl-1h-indol-3-yl)propanoic acid

  • Product code: SSC-181483
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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: ＞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 71953-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

71953-89-4 / 2-acetamido-3-(4-methyl-1H-indol-3-yl)propanoic acid

Standard CAS: 71953-89-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71953-89-4
Multi CAS
Yes
Molecular Formula
C14H16N2O3
Molecular Weight
260.290000
Exact Mass
260.116092
InChI
InChI=1S/C14H16N2O3/c1-8-4-3-5-11-13(8)10(7-15-11)6-12(14(18)19)16-9(2)17/h3-5,7,12,15H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
VLZCMWNAZZSFOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
3
Molar refractivity
71.98
TPSA
82.19

LogP / Solubility

WLOGP
1.61
MLOGP
1.42
XLogP3
1.4
Consensus LogP
1.48
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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