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CAS 887576-06-9 1H-Indole-6-carboxylic acid, 3-formyl- molecular structure lightbox
CAS RN: 887576-06-9

1H-Indole-6-carboxylic acid, 3-formyl-

  • Product code: SSC-200339
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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 887576-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

887576-06-9 / 3-formyl-1H-indole-6-carboxylic acid

Standard CAS: 887576-06-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
887576-06-9
Multi CAS
Yes
Molecular Formula
C10H7NO3
Molecular Weight
189.170000
Exact Mass
189.042593
InChI
InChI=1S/C10H7NO3/c12-5-7-4-11-9-3-6(10(13)14)1-2-8(7)9/h1-5,11H,(H,13,14)
InChIKey
SZRGKSIBZRFCBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.65
TPSA
70.16

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
1.2
Consensus LogP
1.45
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.68

Drug-likeness / Medicinal Chemistry

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

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