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Indole-3-carboxylic acid

Indole-3-carboxylic acid structure

CAS No:
771-50-6
Formula:
C9H7NO2
Chemical Name:
Indole-3-carboxylic acid
Synonyms:
1H-Indole-3-carboxylic acid;Indole-3-carboxylic acid;β-Indolylcarboxylic acid;3-Indolylcarboxylic acid;3-Carboxyindole;3-Indoleformic acid;Indole-β-carboxylic acid;Indol-3-carboxylic acid
Categories:
Natural Products > Alkaloids

Description

Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2].

Solid

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.

Indole-3-carboxylic acid Basic Attributes

Molecular Weight：

161.16

Exact Mass：

161.16

BRN：

129435

EC Number：

212-231-6

UNII：

59711R38B0

DSSTox ID：

DTXSID50227886

HScode：

2933990090

Characteristics

PSA：

53.1

XLogP3：

Appearance：

Light beige Powder

Density：

1.4±0.1 g/cm3

Melting Point：

206.5 °C

Boiling Point：

419.6°C at 760 mmHg

Flash Point：

207.6±21.2 °C

Refractive Index：

1.726

Water Solubility：

soluble in 95% Ethanol: 50 mg/ml, also soluble in methanol.

Storage Conditions：

2-8°C

Collision Cross Section：

132.4 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|124.5 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38-21/22

safety instructions：

22-24/25-36/37/39-26

RTECS Number：

NK7882892

Marks：

Xn,Xi

Hazard note：

Irritant

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 10 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Metabolism/Metabolites：

3-Indole carboxylic acid has known human metabolites that include 3-Indole carboxylic acid glucuronide.

MeSH Entry Terms：

3-carboxyindole

Indole-3-carboxylic acid Use and Manufacturing

Pharmaceutical intermediates for the synthesis of tropisetron, antiviral drugs, etc. 3-Indolecarboxylic acid is a specific competitive inhibitor of glycine enhancement in NMDA gated current. Chemical reagents are used for anticancer activity in the synthesis of thiadiazole derivatives. Application 3-Indole carboxylic acid is an organic synthesis intermediate and pharmaceutical intermediate. It can be used in the laboratory organic synthesis process and chemical medicine research and development process, and can be used to synthesize the raw material drug tropisetron, antiviral drugs, etc.

Computed Properties

Molecular Weight:161.16
XLogP3:2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:161.047678466
Monoisotopic Mass:161.047678466
Topological Polar Surface Area:53.1
Heavy Atom Count:12
Complexity:193
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of Indole-3-carboxylic acid

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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Indole-3-carboxylic acid

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