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CAS 136818-65-0 5-fluoro-6-Methoxy-1H-indole-2-carboxylic acid molecular structure lightbox
CAS RN: 136818-65-0

5-fluoro-6-Methoxy-1H-indole-2-carboxylic acid

  • Product code: SSC-045937
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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 136818-65-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

136818-65-0 / 5-fluoro-6-methoxy-1H-indole-2-carboxylic acid

Standard CAS: 136818-65-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136818-65-0
Multi CAS
No
Molecular Formula
C10H8FNO3
Molecular Weight
209.170000
Exact Mass
209.048821
SMILES
COC1=C(C=C2C=C(NC2=C1)C(=O)O)F
InChI
InChI=1S/C10H8FNO3/c1-15-9-4-7-5(2-6(9)11)3-8(12-7)10(13)14/h2-4,12H,1H3,(H,13,14)
InChIKey
YRFANAUFECXLOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.77
TPSA
62.32

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2
Consensus LogP
1.93
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

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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