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CAS 1049685-22-4 6-fluoro-5-methylindole-2-carboxylic acid molecular structure lightbox
CAS RN: 1049685-22-4

6-fluoro-5-methylindole-2-carboxylic acid

  • Product code: SSC-006702
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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 1049685-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1049685-22-4 / 6-fluoro-5-methyl-1H-indole-2-carboxylic acid

6-FLUORO-5-METHYL-1H-INDOLE-2-CARBOXYLIC ACID | MFCD17926279 | 6-fluoro-5-methyl-1H-indole-2-carboxylicacid

Standard CAS: 1049685-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1049685-22-4
Multi CAS
No
Molecular Formula
C10H8FNO2
Molecular Weight
193.170000
Exact Mass
193.053907
SMILES
CC1=CC2=C(C=C1F)NC(=C2)C(=O)O
InChI
InChI=1S/C10H8FNO2/c1-5-2-6-3-9(10(13)14)12-8(6)4-7(5)11/h2-4,12H,1H3,(H,13,14)
InChIKey
VVELWWVPBQYYNW-UHFFFAOYSA-N
Synonyms
6-FLUORO-5-METHYL-1H-INDOLE-2-CARBOXYLIC ACID MFCD17926279 6-fluoro-5-methyl-1H-indole-2-carboxylicacid 1H-Indole-2-carboxylic acid, 6-fluoro-5-methyl- SCHEMBL765246

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
49.95
TPSA
53.09

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.4
Consensus LogP
2.25
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.26

Drug-likeness / Medicinal Chemistry

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

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