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CAS 23967-51-3 1,4-dimethyl-1H-indole-2-carboxylic acid molecular structure lightbox
CAS RN: 23967-51-3

1,4-dimethyl-1H-indole-2-carboxylic acid

  • Product code: SSC-116941
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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 23967-51-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

23967-51-3 / 1,4-dimethylindole-2-carboxylic acid

Standard CAS: 23967-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23967-51-3
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
SMILES
CC1=C2C=C(N(C2=CC=C1)C)C(=O)O
InChI
InChI=1S/C11H11NO2/c1-7-4-3-5-9-8(7)6-10(11(13)14)12(9)2/h3-6H,1-2H3,(H,13,14)
InChIKey
IHZAGSISYYKXQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.62
TPSA
42.23

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

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

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