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29095-44-1

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Basic Information
CAS No.: 29095-44-1
Name: INDOLE-3-(N,N-DIMETHYL)GLYOXYLAMIDE
Article Data: 12
Molecular Structure:
Molecular Structure of 29095-44-1 (INDOLE-3-(N,N-DIMETHYL)GLYOXYLAMIDE)
Formula: C12H12N2O2
Molecular Weight: 216.239
Synonyms: Indole-3-glyoxylamide,N,N-dimethyl- (6CI,7CI,8CI);3-Indolylglyoxyldimethylamide;N,N-Dimethyl-3-indoleglyoxylamide;NSC 71955;2-(1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide;1H-Indole-3-acetamide, N,N-dimethyl-α-oxo-;1H-Indole-3-acetamide, N,N-dimethyl-α-oxo-;2-(1H-Indol-3-yl)-N,N-dimethyl-2-oxoacetamide;2-(1H-Indol-3-yl)-N,N-dimethyl-2-oxo-acetamide;
EINECS: 249-429-7
Density: 1.266 g/cm3
Boiling Point: 399.6 °C at 760 mmHg
Flash Point: 195.5 °C
PSA: 53.17000
LogP: 1.43880
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Specification

The 1H-Indole-3-acetamide,N,N-dimethyl-α-oxo-, with the CAS registry number 29095-44-1 and EINECS registry number 249-429-7, has the systematic name and IUPAC name of 2-(1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide. And the molecular formula of the chemical is C12H12N2O2.

The characteristics of 1H-Indole-3-acetamide,N,N-dimethyl-α-oxo- are as followings: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.48; (6)ACD/BCF (pH 7.4): 1.48; (7)ACD/KOC (pH 5.5): 46.02; (8)ACD/KOC (pH 7.4): 46.02; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.31 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 61.57 cm3; (15)Molar Volume: 170.7 cm3; (16)Polarizability: 24.4×10-24cm3; (17)Surface Tension: 55.5 dyne/cm; (18)Density: 1.266 g/cm3; (19)Flash Point: 195.5 °C; (20)Enthalpy of Vaporization: 65.03 kJ/mol; (21)Boiling Point: 399.6 °C at 760 mmHg; (22)Vapour Pressure: 1.35E-06 mmHg at 25°C.  

Preparation of 1H-Indole-3-acetamide,N,N-dimethyl-a-oxo-: This chemical can be prepared by indole, dimethylamine, and oxalyl dichloride. And the yield is about 87%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N(C)C)C(=O)c2c1ccccc1nc2
(2)InChI: InChI=1/C12H12N2O2/c1-14(2)12(16)11(15)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,1-2H3
(3)InChIKey: FIUGYEVWNQNDDO-UHFFFAOYAF

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1gm/kg (1000mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)		 Fortschritte der Arzneimittelforschung. Progress in Drug Research. Vol. 6, Pg. 75, 1963.