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CAS 57646-80-7 3-FORMYL-5-METHOXY-1H-INDOLE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 57646-80-7

3-FORMYL-5-METHOXY-1H-INDOLE-2-CARBOXYLIC ACID

  • Product code: SSC-165818
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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 57646-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

57646-80-7 / 3-formyl-5-methoxy-1H-indole-2-carboxylic acid

Standard CAS: 57646-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57646-80-7
Multi CAS
No
Molecular Formula
C11H9NO4
Molecular Weight
219.190000
Exact Mass
219.053158
InChI
InChI=1S/C11H9NO4/c1-16-6-2-3-9-7(4-6)8(5-13)10(12-9)11(14)15/h2-5,12H,1H3,(H,14,15)
InChIKey
NZXXOJMGRWQUOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.2
TPSA
79.39

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
1.3
Consensus LogP
1.49
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.86

Drug-likeness / Medicinal Chemistry

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

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