ChemicalBook--->CAS DataBase List--->771-50-6

771-50-6

771-50-6 Structure

771-50-6 Structure
IdentificationMore
[Name]

3-Indoleformic acid
[CAS]

771-50-6
[Synonyms]

1H-INDOLE-3-CARBOXYLIC ACID
3-CARBOXYINDOLE
3-INDOLECARBOXYLIC ACID
3-Indoleformic acid
3-INDOLYLCARBOXYLIC ACID
INDOLE-3-CARBOXYLIC ACID
RARECHEM AL BO 0353
TIMTEC-BB SBB003952
Indole-3-carboxylie acid
IndolecarboxylicAcid
INDOLECARBOXYLIC ACID 98%
3-Indoleformic
INDOLE-3-CARBOXYLIC ACID pure
Indole-3-carboxylic acid ,99%
[EINECS(EC#)]

212-231-6
[Molecular Formula]

C9H7NO2
[MDL Number]

MFCD00005624
[Molecular Weight]

161.16
[MOL File]

771-50-6.mol
Chemical PropertiesBack Directory
[Appearance]

light beige powder
[Melting point ]

232-234 °C (dec.)(lit.)
[Boiling point ]

287.44°C (rough estimate)
[density ]

1.2480 (rough estimate)
[refractive index ]

1.5050 (estimate)
[storage temp. ]

2-8°C
[solubility ]

Soluble in 95% Ethanol: 50 mg/ml, also soluble in methanol.
[form ]

Powder
[pka]

3.90±0.10(Predicted)
[color ]

Light beige
[BRN ]

129435
[InChIKey]

KMAKOBLIOCQGJP-UHFFFAOYSA-N
[CAS DataBase Reference]

771-50-6(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xn,Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
R21/22:Harmful in contact with skin and if swallowed .
[Safety Statements ]

S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
[WGK Germany ]

3
[RTECS ]

NK7882892
[Hazard Note ]

Irritant
[HazardClass ]

IRRITANT
[HS Code ]

29339900
Raw materials And Preparation ProductsBack Directory
[Raw materials]

4-(Benzyloxy)pyridine N-oxide-->Methyl indole-3-carboxylate-->3-Bromoindole-->1-BENZYLINDOLE-3-CARBOXYLIC ACID-->3-(TRIFLUOROACETYL)INDOLE-->3-TRICHLOROACETYLINDOLE
[Preparation Products]

1-Methyl-1H-indole-3-carboxylic acid-->Indole-2-carboxylic acid-->3-AMINOINDOLE HCL-->1-(PIVALOYLOXYMETHYL)-1H-INDOLE-3-CARBOXYLIC ACID-->1H-Indole-3-carboxaMide, N-(2-chlorophenyl)--->N-METHOXY-N-METHYL-1H-INDOLE-3-CARBOXAMIDE-->1-pentyl-1H-indole-3-carboxylic acid
Hazard InformationBack Directory
[Chemical Properties]

light beige crystalline powder (recrystallized from acetate-petroleum ether). Soluble in ethanol, ether, acetate, insoluble in boiling water, benzene, insoluble in petroleum ether.
[Application]

Indole-3-carboxylic Acid is a specific and competitive inhibitor of the potentiation of glycine of NMDA-gated current. Chemical reagent in the synthesis of thiadiazole derivatives used for anticancer activity.
[Uses]

Indole-3-carboxylic acid is used as a raw material in synthesis. It is useful for the synthesis of anticancer agents, serotonin receptor antagonists, primary acylureas, and amino acid derivatives.Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases.
[Uses]

Reactant for preparation of:
Anticancer agents
Derivatives of amino acids and peptides
Serotonin 5-HT4 receptor antagonists
Primary acylureas
Inhibitors of Gli1-mediated transcription in the Hedgehog pathway
Serotonin 5-HT6 antagonists
Very Late Antigen-4 (VLA-4) sntagonists
EphB3 receptor tyrosine kinase inhibitors
Potential Therapeutic Agent for Alzheimer′s Disease
Vinyl ester pseudotripeptide proteasome inhibitors
[Definition]

ChEBI: 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.
[Preparation]

indole-3-carboxylic acid can be synthesized by the hydrolysis reaction of 3-trichloroacetyl indole: add 235g 3-trichloroacetyl indole into 1000ml methanol, slowly drop an appropriate amount of 50% KOH solution, heat up and reflux for 18 hours, cool to room temperature, The methanol was recovered by concentration, and the residual liquid was left; 1500 ml of water was added to the residual liquid, hydrochloric acid was added dropwise to adjust pH=3~4, and then filtered, and the solid obtained by filtration was dried to obtain 144g of indole-3-carboxylic acid crude product; The crude product was slurried with 100g of ethyl acetate for 25 minutes,filtered and dried to obtain indole-3-carboxylic acid (137g, yield 91.8%).
[General Description]

The structures of the derivatives of indole-3-carboxylic acid were studied using gas chromatography with high resolution mass spectrometry (GC-HRMS), ultra-high performance liquid chromatography in combination with high resolution tandem mass spectrometry (UHPLC-HRMS), nuclear magnetic resonance spectroscopy (NMR) and Fourier transform infrared spectroscopy (FT-IR).
[target]

5-HT Receptor
Spectrum DetailBack Directory
[Spectrum Detail]

3-Indoleformic acid(771-50-6)MS
3-Indoleformic acid(771-50-6)1HNMR
3-Indoleformic acid(771-50-6)IR1
3-Indoleformic acid(771-50-6)IR2
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

Indole-3-carboxylic acid, 99%(771-50-6)
[Alfa Aesar]

Indole-3-carboxylic acid, 98%(771-50-6)
[Sigma Aldrich]

771-50-6(sigmaaldrich)
[TCI AMERICA]

Indole-3-carboxylic Acid,>98.0%(LC)(T)(771-50-6)
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