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| CAS No.: | 4790-08-3 |
|---|---|
| Name: | 5,6-dihydroxy-1H-indole-2-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C9H7NO4 |
| Molecular Weight: | 193.159 |
| Synonyms: | Indole-2-carboxylicacid, 5,6-dihydroxy- (6CI,7CI,8CI);2-Carboxy-5,6-dihydroxyindole;5,6-Dihydroxy-1H-indole-2-carboxylic acid;5,6-Dihydroxy-2-carboxyindole;5,6-Dihydroxyindole-2-carboxylic acid; |
| Density: | 1.736 g/cm3 |
| Melting Point: | 234 °C (decomp) |
| Boiling Point: | 578.6 °C at 760 mmHg |
| Flash Point: | 303.8 °C |
| PSA: | 93.55000 |
| LogP: | 1.27730 |
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Specification
The 1H-Indole-2-carboxylicacid, 5,6-dihydroxy-, with the CAS registry number 4790-08-3, is also known as 5,6-Dihydroxy-2-indolecarboxylic acid. This chemical's molecular formula is C9H7NO4 and molecular weight is 193.15618. Its IUPAC name is called 5,6-dihydroxy-1H-indole-2-carboxylic acid.
Physical properties of 1H-Indole-2-carboxylicacid, 5,6-dihydroxy-: (1)ACD/LogP: 0.53; (2)ACD/LogD (pH 5.5): -0.57; (3)ACD/LogD (pH 7.4): -2.22; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.65; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.838; (12)Molar Refractivity: 49.22 cm3; (13)Molar Volume: 111.2 cm3; (14)Surface Tension: 113.1 dyne/cm; (15)Density: 1.736 g/cm3; (16)Flash Point: 303.8 °C; (17)Enthalpy of Vaporization: 91.09 kJ/mol; (18)Boiling Point: 578.6 °C at 760 mmHg; (19)Vapour Pressure: 3.13E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C2C=C(NC2=CC(=C1O)O)C(=O)O
(2)InChI: InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)
(3)InChIKey: YFTGOBNOJKXZJC-UHFFFAOYSA-N