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CAS 72228-39-8 1H-Indole-3-aceticacid,-alpha-,1-dimethyl-(9CI) molecular structure lightbox
CAS RN: 72228-39-8

1H-Indole-3-aceticacid,-alpha-,1-dimethyl-(9CI)

  • Product code: SSC-181775
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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 72228-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

72228-39-8 / 2-(1-methylindol-3-yl)propanoic acid

Standard CAS: 72228-39-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72228-39-8
Multi CAS
No
Molecular Formula
C12H13NO2
Molecular Weight
203.240000
Exact Mass
203.094629
InChI
InChI=1S/C12H13NO2/c1-8(12(14)15)10-7-13(2)11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,14,15)
InChIKey
BWJKELIYCFNOEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.97
TPSA
42.23

LogP / Solubility

WLOGP
2.37
MLOGP
2.08
XLogP3
2
Consensus LogP
2.15
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

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

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