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Indole-3-pyruvic acid

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Name

Indole-3-pyruvic acid

EINECS 206-874-1
CAS No. 392-12-1 Density 1.421 g/cm3
PSA 70.16000 LogP 1.36410
Solubility N/A Melting Point 215 °C (dec.)(lit.)
Formula C11H9NO3 Boiling Point 445.2 °C at 760 mmHg
Molecular Weight 203.197 Flash Point 223 °C
Transport Information N/A Appearance light beige to light brown powder
Safety 26-36-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 392-12-1 (3-(3-Indolyl)-2-oxopropanoic acid) Hazard Symbols IrritantXi
Synonyms

Indolepyruvic acid (6CI);1H-Indole-3-pyruvic acid;3-(3-Indolyl)-2-oxopropanoic acid;3-(3-Indolyl)pyruvic acid;3-Indolylpyroracemic acid;3-Indolylpyruvic acid;Indole-3-pyruvate;Indolyl-3-pyruvate;NSC 88874;POL 240;b-Indolepyruvic acid;b-Indolylpyruvicacid;3-(1H-indol-3-yl)-2-oxopropanoic acid;Indole-3-pyruvicacid (8CI);

Article Data 26

Indole-3-pyruvic acid Specification

The Indole-3-pyruvic acid, with the CAS registry number 392-12-1, has the IUPAC name of 3-(1H-indol-3-yl)-2-oxopropanoic acid. For being a kind of light beige to light brown powder, its product categories are including Indoles and derivatives; IndoleDerivative; Indole. As to its usage, it is usually used in organic synthesis and also as an important raw material in fine chemistry industry.

The characteristics of this chemical are as follows: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.33; (4)ACD/LogD (pH 7.4): -3.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 48.3; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 54.3 cm3; (15)Molar Volume: 142.9 cm3; (16)Polarizability: 21.52×10-24 cm3; (17)Surface Tension: 70.3 dyne/cm; (18)Density: 1.421 g/cm3; (19)Flash Point: 223 °C; (20)Enthalpy of Vaporization: 74.1 kJ/mol; (21)Boiling Point: 445.2 °C at 760 mmHg; (22)Vapour Pressure: 1.04E-08 mmHg at 25°C; (23)Exact Mass: 203.058243; (24)MonoIsotopic Mass: 203.058243; (25)Topological Polar Surface Area: 70.2; (26)Heavy Atom Count: 15; (27)Complexity: 277.

When you are dealing with this chemical, you should be very careful. For being a kind of irritant chemical, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, and avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
(2)InChI: InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
(3)InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N 

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