Product Name

  • Name

    1-ACETYLINDOLE-2-CARBOXYLIC ACID

  • EINECS
  • CAS No. 10441-26-6
  • Article Data6
  • CAS DataBase
  • Density 1.316 g/cm3
  • Solubility
  • Melting Point
  • Formula C11H9NO3
  • Boiling Point 400.427 °C at 760 mmHg
  • Molecular Weight 203.197
  • Flash Point 195.971 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 10441-26-6 (1-ACETYLINDOLE-2-CARBOXYLIC ACID)
  • Hazard Symbols
  • Synonyms Indole-2-carboxylicacid, 1-acetyl- (7CI,8CI);1-Acetylindole-2-carboxylic acid;N-Acetylindole-2-carboxylic acid;
  • PSA 59.30000
  • LogP 1.99960

1H-Indole-2-carboxylicacid, 1-acetyl- Specification

The 1H-Indole-2-carboxylicacid, 1-acetyl- is an organic compound with the formula C11H9NO3. The systematic name of this chemical is 1-acetyl-1H-indole-2-carboxylic acid. With the CAS registry number 10441-26-6, it is also named as (R)-1-Acetylindole-2-carboxylic acid. In addition, the molecular weight is 203.19.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 59.3 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 54.466 cm3; (15)Molar Volume: 154.422 cm3; (16)Polarizability: 21.592×10-24 cm3; (17)Surface Tension: 51.198 dyne/cm; (18)Density: 1.316 g/cm3; (19)Flash Point: 195.971 °C; (20)Enthalpy of Vaporization: 68.682 kJ/mol; (21)Boiling Point: 400.427 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of 1H-Indole-2-carboxylicacid, 1-acetyl-: It can be obtained by indole-2-carboxylic acid and acetic acid anhydride. This reaction needs reagent triethylamine at temperature of 100 °C.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(O)c2cc1ccccc1n2C(=O)C
2. InChI:InChI=1/C11H9NO3/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15/h2-6H,1H3,(H,14,15) 
3. InChIKey:KXHBYSRUWPZBMF-UHFFFAOYAJ

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