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CAS 681288-76-6 5-(Methoxycarbonyl)-1H-indole-2-carboxylicacid molecular structure lightbox
CAS RN: 681288-76-6

5-(Methoxycarbonyl)-1H-indole-2-carboxylicacid

  • Product code: SSC-177858
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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 681288-76-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

681288-76-6 / 5-methoxycarbonyl-1H-indole-2-carboxylic acid

Standard CAS: 681288-76-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
681288-76-6
Multi CAS
Yes
Molecular Formula
C11H9NO4
Molecular Weight
219.190000
Exact Mass
219.053158
InChI
InChI=1S/C11H9NO4/c1-16-11(15)6-2-3-8-7(4-6)5-9(12-8)10(13)14/h2-5,12H,1H3,(H,13,14)
InChIKey
KDLHRCGYOILAFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.6
TPSA
79.39

LogP / Solubility

WLOGP
1.65
MLOGP
1.46
XLogP3
2.2
Consensus LogP
1.77
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

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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