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6680-33-7

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Basic Information
CAS No.: 6680-33-7
Name: 3-carboxy-N,N-dimethyl-3-(naphthalen-1-yl)butan-1-aminium chloride
Molecular Structure:
Molecular Structure of 6680-33-7 (3-carboxy-N,N-dimethyl-3-(naphthalen-1-yl)butan-1-aminium chloride)
Formula: C17H22ClNO2
Molecular Weight: 307.82
Synonyms: (3-Carboxy-3-naphthalen-1-yl-butyl)-dimethyl-azanium chloride;alpha-(2-(Dimethylamino)ethyl)-alpha-methyl-1-naphthaleneacetic acid hydrochloride;
Boiling Point: 433.6 °C at 760 mmHg
Flash Point: 216 °C
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    1-Naphthaleneacetic acid, alpha-(2-(dimethylamino)ethyl)-alpha-methyl-, hydrochloride

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  • (4-hydroxy-3-methyl-3-naphthalen-1-yl-4-oxobutyl)-dimethylazaniumchloride

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Specification

The 1-Naphthaleneacetic acid, alpha-(2-(dimethylamino)ethyl)-alpha-methyl-, hydrochloride with CAS registry number of 6680-33-7 is also known as alpha-(2-(Dimethylamino)ethyl)-alpha-methyl-1-naphthaleneacetic acid hydrochloride. The IUPAC name is (3-Carboxy-3-naphthalen-1-ylbutyl)-dimethylazanium chloride. In addition, the formula is C17H22ClNO2 and the molecular weight is 307.82.

Physical properties about 1-Naphthaleneacetic acid, alpha-(2-(dimethylamino)ethyl)-alpha-methyl-, hydrochloride are: (1)ACD/LogP: 3.48; (2)ACD/LogD (pH 5.5): 0.96; (3)ACD/LogD (pH 7.4): 0.98; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.65; (7)ACD/KOC (pH 7.4): 5.91; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Flash Point: 216 °C; (12)Enthalpy of Vaporization: 72.68 kJ/mol; (13)Boiling Point: 433.6 °C at 760 mmHg; (14)Vapour Pressure: 2.75E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(CC[NH+](C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O.[Cl-]
2. InChI: InChI=1S/C17H21NO2.ClH/c1-17(16(19)20,11-12-18(2)3)15-10-6-8-13-7-4-5-9-14(13)15;/h4-10H,11-12H2,1-3H3,(H,19,20);1H
3. InChIKey: ILRMDPPAPVTHAR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 560mg/kg (560mg/kg) BEHAVIORAL: ANALGESIA Journal of Medicinal Chemistry. Vol. 9, Pg. 603, 1966.