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| CAS No.: | 1130-32-1 |
|---|---|
| Name: | 3,3-Pentamethylene glutarimide |
| Molecular Structure: | |
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| Formula: | C10H15NO2 |
| Molecular Weight: | 181.235 |
| Synonyms: | 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; |
| EINECS: | 214-459-1 |
| Density: | 1.14 g/cm3 |
| Melting Point: | 84-89 °C |
| Boiling Point: | 362.3 °C at 760 mmHg |
| Flash Point: | 161.2 °C |
| Appearance: | white crystalline powder |
| Safety: | 22-24/25 |
| PSA: | 46.17000 |
| LogP: | 1.70230 |
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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.
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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)
(3)InChIKey: FNIPRNMPSXNBDI-UHFFFAOYSA-N
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. |