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23518-13-0

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Basic Information
CAS No.: 23518-13-0
Name: 2-hydroxy-1-(1-methyl-1H-indol-3-yl)ethanone
Molecular Structure:
Molecular Structure of 23518-13-0 (2-hydroxy-1-(1-methyl-1H-indol-3-yl)ethanone)
Formula: C11H11NO2
Molecular Weight: 189.214
Synonyms: Ketone,hydroxymethyl 1-methylindol-3-yl (8CI);
Density: 1.2 g/cm3
Boiling Point: 378.3 °C at 760 mmHg
Flash Point: 182.6 °C
PSA: 42.23000
LogP: 1.35330
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Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

This chemical is called 3-(Hydroxyacetyl)-1-methylindole, and it can also be named as Ketone, hydroxymethyl 1-methyl-3-indolyl. With the molecular formula of C11H11NO2, its molecular weight is 189.21. The CAS registry number of this chemical is 23518-13-0, and its classification code is Drug / Therapeutic Agent.

Other characteristics of the 3-(Hydroxyacetyl)-1-methylindole can be summarised as followings: (1)ACD/LogP: 0.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 1.07; (6)ACD/BCF (pH 7.4): 1.07; (7)ACD/KOC (pH 5.5): 36.46; (8)ACD/KOC (pH 7.4): 36.46; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 53.61 cm3; (15)Molar Volume: 157.1 cm3; (16)Polarizability: 21.25×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 182.6 °C; (20)Enthalpy of Vaporization: 66.06 kJ/mol; (21)Boiling Point: 378.3 °C at 760 mmHg; (22)Vapour Pressure: 2.13E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(c2c1ccccc1n(c2)C)CO
2.InChI: InChI=1/C11H11NO2/c1-12-6-9(11(14)7-13)8-4-2-3-5-10(8)12/h2-6,13H,7H2,1H3
3.InChIKey: DFHGHQAFUBWFPM-UHFFFAOYAJ

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 300mg/kg (300mg/kg) AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)"

BEHAVIORAL: ANTICONVULSANT

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Pharmaceutical Chemistry Journal Vol. 6, Pg. 33, 1972.