1H-Indole-3-butanoicacid, 2,3-dihydro-2-oxo- supplier

Name
4-(2-OXO-2,3-DIHYDRO-1H-INDOL-3-YL)BUTANOIC ACID
EINECS
CAS No. 2971-18-8
Article Data4
CAS DataBase
Density 1.243 g/cm³
Solubility
Melting Point 169-171
Formula C₁₂H₁₃NO₃
Boiling Point 449.8 °C at 760 mmHg
Molecular Weight 219.24
Flash Point 225.8 °C
Transport Information
Appearance
Safety 26
Risk Codes 22-36
Molecular Structure
Hazard Symbols Xi,Xn
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-;
PSA 66.40000
LogP 2.11520

1H-Indole-3-butanoicacid, 2,3-dihydro-2-oxo- Specification

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

Product Name

4-(2-OXO-2,3-DIHYDRO-1H-INDOL-3-YL)BUTANOIC ACID

1H-Indole-3-butanoicacid, 2,3-dihydro-2-oxo- Specification

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