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4382-54-1

Basic Information
CAS No.: 4382-54-1
Name: 5-Methoxyindole-2-carboxylic acid
Article Data: 19
Molecular Structure:
Molecular Structure of 4382-54-1 (5-Methoxyindole-2-carboxylic acid)
Formula: C10H9NO3
Molecular Weight: 191.186
Synonyms: Indole-2-carboxylic acid, 5-methoxy-;Acide methoxy-5 indole carboxylique-2 [French];5-Methoxy-2-indolecarboxylic acid;1H-Indole-2-carboxylic acid, 5-methoxy-;5-methoxy-1H-indole-2-carboxylate;5-methoxy-1H-indole-2-carboxylic acid;1H-Indole-2-carboxylic acid, 5-methoxy- (9CI);
EINECS: 224-487-6
Density: 1.381 g/cm3
Melting Point: 199-201 °C
Boiling Point: 447.6 °C at 760 mmHg
Flash Point: 224.5 °C
Appearance: light yellow to brownish powder
Safety: 22-24/25
PSA: 62.32000
LogP: 1.87470
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  • 5-Methoxyindole-2-carboxylic Acid CAS No. 4382-54-1

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    5-Methoxyindole-2-carboxylic Acid CAS No. 4382-54-1

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    5-Methoxyindole-2-carboxylic acid

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  • 5-methoxy-1H-indole-2-carboxylicacid

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    5-methoxy-1H-indole-2-carboxylicacid

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Specification

The IUPAC name of 5-Methoxyindole-2-carboxylic acid is 5-methoxy-1H-indole-2-carboxylic acid. With the CAS registry number 4382-54-1, it is also named as Indole-2-carboxylic acid, 5-methoxy-. The product's categories are Indole / Indoline / Oxindole; Indole and Indoline; Indoles and Derivatives; Indole; Indoles; Simple Indoles; Boronic Acid; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks. Besides, it is light yellow to brownish powder, which should be stored in sealed, dark, ventilated and dry place at 2-10 °C. When you are using this chemical, please do not breathe dust. In addition, you should avoid contact with skin and eyes.

The other characteristics of this product can be summarized as: (1)EINECS: 224-487-6; (2)ACD/LogP: 2.22; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.96; (5)ACD/LogD (pH 7.4): -0.62; (6)ACD/BCF (pH 5.5): 1.56; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 20.86; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 4; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 52.13 cm3; (15)Molar Volume: 138.4 cm3; (16)Surface Tension: 62.7 dyne/cm; (17)Density: 1.381 g/cm3; (18)Flash Point: 224.5 °C; (19)Melting Point: 199-201 °C; (20)Enthalpy of Vaporization: 74.4 kJ/mol; (21)Boiling Point: 447.6 °C at 760 mmHg; (22)Vapour Pressure: 8.54E-09 mmHg at 25 °C.

Uses of 5-Methoxyindole-2-carboxylic acid: it can be used to produce 5-Methoxy-indole.



This reaction needs Quinoline for 12 min by using microwave. The yield is 100 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c2cc1cc(OC)ccc1n2
(2)InChI: InChI=1/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
(3)InChIKey: YEBJVSLNUMZXRJ-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
(5)Std. InChIKey: YEBJVSLNUMZXRJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 350mg/kg (350mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 9, Pg. 453, 1974.