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