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CAS No.: | 2971-18-8 |
---|---|
Name: | 4-(2-OXO-2,3-DIHYDRO-1H-INDOL-3-YL)BUTANOIC ACID |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C12H13NO3 |
Molecular Weight: | 219.24 |
Synonyms: | 3-Indolinebutyricacid, 2-oxo- (7CI,8CI);4-(2-oxo-2,3-dihydro-1H-indol-3-yl)butanoic acid;1H-indole-3-butanoic acid, 2,3-dihydro-2-oxo-; |
Density: | 1.243 g/cm3 |
Melting Point: | 169-171 |
Boiling Point: | 449.8 °C at 760 mmHg |
Flash Point: | 225.8 °C |
Hazard Symbols: | Xi,Xn |
Risk Codes: | 22-36 |
Safety: | 26 |
PSA: | 66.40000 |
LogP: | 2.11520 |
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The 1H-Indole-3-butanoicacid, 2,3-dihydro-2-oxo-, with the CAS registry number 2971-18-8, has the systematic name of 4-(2-oxo-2,3-dihydro-1H-indol-3-yl)butanoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H13NO3.
The characteristics of 1H-Indole-3-butanoicacid, 2,3-dihydro-2-oxo- are as followings: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): -1.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.18; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 57.45 cm3; (15)Molar Volume: 176.2 cm3; (16)Polarizability: 22.77×10-24cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.243 g/cm3; (19)Flash Point: 225.8 °C; (20)Enthalpy of Vaporization: 74.67 kJ/mol; (21)Boiling Point: 449.8 °C at 760 mmHg; (22)Vapour Pressure: 7.07E-09 mmHg at 25°C.
Uses of 1H-Indole-3-butanoicacid, 2,3-dihydro-2-oxo-: It can be used to produce 4-indol-3-yl-butyric acid. This reaction will need reagent DMSO and conc. HCl. The reaction time is 15 minutes, and the yield is about 96%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCCC2c1ccccc1NC2=O
(2)InChI: InChI=1/C12H13NO3/c14-11(15)7-3-5-9-8-4-1-2-6-10(8)13-12(9)16/h1-2,4,6,9H,3,5,7H2,(H,13,16)(H,14,15)
(3)InChIKey: CDVWMZQPMYOBJM-UHFFFAOYAZ