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5-Hydroxyindole-2-carboxylic acid

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Name

5-Hydroxyindole-2-carboxylic acid

EINECS 244-468-6
CAS No. 21598-06-1 Density 1.57 g/cm3
PSA 73.32000 LogP 1.57170
Solubility N/A Melting Point 249 °C (dec.)(lit.)
Formula C9H7NO3 Boiling Point 511.4 °C at 760 mmHg
Molecular Weight 177.159 Flash Point 263.1 °C
Transport Information N/A Appearance light yellow to beige crystalline powder
Safety 26-36-36/37/39 Risk Codes 36/37/38-21/22
Molecular Structure Molecular Structure of 21598-06-1 (5-Hydroxyindole-2-carboxylic acid) Hazard Symbols IrritantXi, HarmfulXn
Synonyms

Indole-2-carboxylicacid, 5-hydroxy- (6CI,8CI);5-Hydroxy-1H-indole-2-carboxylic acid;NSC 117338;5-Hydroxy-2-indolecarboxylic acid;

Article Data 8

5-Hydroxyindole-2-carboxylic acid Specification

The IUPAC name of this chemical is 5-hydroxy-1H-indole-2-carboxylic acid. With the CAS registry number 21598-06-1, it is also named as 1H-Indole-2-carboxylic acid, 5-hydroxy-. The product's categories are Indoles and Derivatives; Indole; Organic Acids; Heterocyclic Compounds; Indoles; Building Blocks; Heterocyclic Building Blocks. It is light yellow to beige crystalline powder which should be stored at the temperature of 4 °C.

The other characteristics of 5-Hydroxyindole-2-carboxylic acid can be summarized as: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.31; (4)ACD/LogD (pH 7.4): -1.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.53; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.78; (13)Molar Refractivity: 47.34 cm3; (14)Molar Volume: 112.8 cm3; (15)Polarizability: 18.76×10-24 cm3; (16)Surface Tension: 90.3 dyne/cm; (17)Enthalpy of Vaporization: 82.37 kJ/mol; (18)Vapour Pressure: 2.79E-11 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 15; (21)Exact Mass: 177.042593; (22)MonoIsotopic Mass: 177.042593; (23)Topological Polar Surface Area: 73.3; (24)Heavy Atom Count: 13; (25)Complexity: 219.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c2cc1cc(O)ccc1n2
2. InChI:InChI=1/C9H7NO3/c11-6-1-2-7-5(3-6)4-8(10-7)9(12)13/h1-4,10-11H,(H,12,13) 
3. InChIKey:BIMHWDJKNOMNLD-UHFFFAOYAB

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