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CAS 161518-24-7 3-(hydroxymethyl)-5-methoxy-1,2-dimethyl-1H-indole-4,7-dione molecular structure lightbox
CAS RN: 161518-24-7

3-(hydroxymethyl)-5-methoxy-1,2-dimethyl-1H-indole-4,7-dione

  • Product code: SSC-069151
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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 161518-24-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

161518-24-7 / 3-(hydroxymethyl)-5-methoxy-1,2-dimethylindole-4,7-dione

Standard CAS: 161518-24-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161518-24-7
Multi CAS
No
Molecular Formula
C12H13NO4
Molecular Weight
235.240000
Exact Mass
235.084458
SMILES
CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)CO
InChI
InChI=1S/C12H13NO4/c1-6-7(5-14)10-11(13(6)2)8(15)4-9(17-3)12(10)16/h4,14H,5H2,1-3H3
InChIKey
OGNGGVGRGMBLMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.83
TPSA
68.53

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
0.2
Consensus LogP
0.53
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
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)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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