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CAS 19501-89-4 3,3,7-TRIMETHYLOXINDOLE molecular structure lightbox
CAS RN: 19501-89-4

3,3,7-TRIMETHYLOXINDOLE

  • Product code: SSC-091970
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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 19501-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

19501-89-4 / 3,3,7-trimethyl-1H-indol-2-one

Standard CAS: 19501-89-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19501-89-4
Multi CAS
No
Molecular Formula
C11H13NO
Molecular Weight
175.230000
Exact Mass
175.099714
SMILES
CC1=C2C(=CC=C1)C(C(=O)N2)(C)C
InChI
InChI=1S/C11H13NO/c1-7-5-4-6-8-9(7)12-10(13)11(8,2)3/h4-6H,1-3H3,(H,12,13)
InChIKey
MWOVEBYJRFGAKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.83
TPSA
29.1

LogP / Solubility

WLOGP
2.22
MLOGP
1.95
XLogP3
2.1
Consensus LogP
2.09
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

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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