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| CAS No.: | 1821-52-9 |
|---|---|
| Name: | DL-INDOLE-3-LACTIC ACID |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C11H11NO3 |
| Molecular Weight: | 205.213 |
| Synonyms: | Indole-3-lacticacid;3-Indole-lactic acid;3-(3-Indolyl)lactic acid;alpha-Hydroxy-1H-indole-3-propanoic acid;3-[3-Indolyl]-2-hydroxypropanoic acid; |
| EINECS: | 217-347-0 |
| Density: | 1.428 g/cm3 |
| Melting Point: | 145-146 °C(lit.) |
| Boiling Point: | 477.3 °C at 760 mmHg |
| Flash Point: | 242.4 °C |
| PSA: | 73.32000 |
| LogP: | 1.15590 |
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Specification
The 1H-Indole-3-propanoicacid, a-hydroxy-, with the CAS registry number 1821-52-9, is also known as Indole-3-lacticacid. It belongs to the product categories of Indoles; Simple Indoles. Its EINECS number is 217-347-0. This chemical's molecular formula is C11H11NO3 and molecular weight is 205.21. What's more, its IUPAC name is 2-hydroxy-3-(1H-indol-3-yl)propanoic acid.
Physical properties of 1H-Indole-3-propanoicacid, a-hydroxy- are: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.05; (4)ACD/LogD (pH 7.4): -2.55; (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: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.703; (14)Molar Refractivity: 55.76 cm3; (15)Molar Volume: 143.7 cm3; (16)Polarizability: 22.1×10-24cm3; (17)Surface Tension: 75 dyne/cm; (18)Density: 1.428 g/cm3; (19)Flash Point: 242.4 °C; (20)Enthalpy of Vaporization: 78.07 kJ/mol; (21)Boiling Point: 477.3 °C at 760 mmHg; (22)Vapour Pressure: 6.46E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(O)Cc2c1ccccc1nc2
(2)Std. InChI: InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
(3)Std. InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N