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3,3-Pentamethylene glutarimide

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3,3-Pentamethylene glutarimide

EINECS 214-459-1
CAS No. 1130-32-1 Density 1.14 g/cm3
PSA 46.17000 LogP 1.70230
Solubility N/A Melting Point 84-89 °C
Formula C10H15NO2 Boiling Point 362.3 °C at 760 mmHg
Molecular Weight 181.235 Flash Point 161.2 °C
Transport Information N/A Appearance white crystalline powder
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 1130-32-1 (3,3-Pentamethylene glutarimide) Hazard Symbols N/A

1,1-Cyclohexanediacetimide(6CI,7CI,8CI);2,4-Dioxo-3-azaspiro[5.5]undecane;NSC 400093;3,3-Pentamethylene glutarimide;3,3-Pentamethyleneglutarimide;1,1-Cyclohexane diacetimide;beta,beta-Pentamethylen-glutarsaeureimid;

Article Data 12

3,3-Pentamethylene glutarimide Specification

The IUPAC name of 3,3-Pentamethylene glutarimide is 9-azaspiro[5.5]undecane-8,10-dione. With the CAS registry number 1130-32-1, it is also named as 1,1-Cyclohexane diacetimide. The product's categories are Intermediate Sofgabapentin; (Intermediate of Gabapentin). Besides, it is white crystalline powder, which should be stored in tightly sealed containers in a cool, dry place. When you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes. In addition, its molecular formula is C10H15NO2 and molecular weight is 181.24.

The other characteristics of 3,3-Pentamethylene glutarimide can be summarized as: (1)EINECS: 214-459-1; (2)ACD/LogP: 2.04; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.04; (5)ACD/LogD (pH 7.4): 2.04; (6)ACD/BCF (pH 5.5): 20.84; (7)ACD/BCF (pH 7.4): 20.84; (8)ACD/KOC (pH 5.5): 305.99; (9)ACD/KOC (pH 7.4): 305.98; (10)#H bond acceptors: 3; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 0; (13)Polar Surface Area: 37.38 Å2; (14)Index of Refraction: 1.518; (15)Molar Refractivity: 48.15 cm3; (16)Molar Volume: 158.8 cm3; (17)Polarizability: 19.08×10-24cm3; (18)Surface Tension: 42.8 dyne/cm; (19)Density: 1.14 g/cm3; (20)Flash Point: 161.2 °C; (21)Melting Point: 84-89 °C; (22)Enthalpy of Vaporization: 60.82 kJ/mol; (23)Boiling Point: 362.3 °C at 760 mmHg; (24)Vapour Pressure: 1.96E-05 mmHg at 25 °C.

Uses of 3,3-Pentamethylene glutarimide: it can react with 6-methyl-8-quinolin-2-yl-8-aza-5-azonia-spiro[4.5]decane; bromide to get 3-[4-(2-methyl-4-quinolin-2-yl-piperazin-1-yl)-butyl]-3-aza-spiro[5.5]undecane-2,4-dione.

This reaction needs K2CO3, 18-crown-6 and xylene by heating for 6 hours. The yield is 50 %.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1CCC2(CC1)CC(=O)NC(=O)C2
(2)InChI: InChI=1S/C10H15NO2/c12-8-6-10(7-9(13)11-8)4-2-1-3-5-10/h1-7H2,(H,11,12,13)

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 17200ug/kg (17.2mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Farmakologiya i Toksikologiya Vol. 27, Pg. 278, 1964.
rat LD50 intravenous 10mg/kg (10mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 10, Pg. 243, 1960.

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