771-50-6
Product Name:
Indole-3-carboxylic acid
Formula:
C9H7NO2
Synonyms:
β-Indolylcarboxylic acid;3-Carboxyindole;3-Indole formic acid;3-Indolylcarboxylic acid;Indole-β-carboxylic acid
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | 206.5 °C |
| LogP | 1.99 |
| Collision Cross Section | 132.4 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
COMPUTED DESCRIPTORS
| Molecular Weight | 161.16 g/mol |
|---|---|
| XLogP3 | 2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 161.047678466 g/mol |
| Monoisotopic Mass | 161.047678466 g/mol |
| Topological Polar Surface Area | 53.1 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 193 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Indole-3-carboxylic acid is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a human metabolite and a bacterial metabolite. It is a conjugate acid of an indole-3-carboxylate.