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CAS 106517-64-0 5,6-METHYLENEDIOXYINDOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 106517-64-0

5,6-METHYLENEDIOXYINDOLE-3-CARBOXYLIC ACID

  • Product code: SSC-008156
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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 106517-64-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

106517-64-0 / 5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid

5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid | MFCD03848056 | 2H,5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid

Standard CAS: 106517-64-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106517-64-0
Multi CAS
Yes
Molecular Formula
C10H7NO4
Molecular Weight
205.170000
Exact Mass
205.037508
SMILES
C1OC2=C(O1)C=C3C(=C2)C=C(N3)C(=O)O
InChI
InChI=1S/C10H7NO4/c12-10(13)7-1-5-2-8-9(15-4-14-8)3-6(5)11-7/h1-3,11H,4H2,(H,12,13)
InChIKey
BJRAHWGTBUCWCY-UHFFFAOYSA-N
Synonyms
5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid MFCD03848056 2H,5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid 5H-1,3-Dioxolo[4,5-f]indole-6-carboxylicacid 5,6-Methylenedioxyindole-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.38
TPSA
71.55

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1.7
Consensus LogP
1.56
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-2.84

Drug-likeness / Medicinal Chemistry

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

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