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931-20-4

Basic Information
CAS No.: 931-20-4
Name: 1-METHYL-2-PIPERIDONE
Article Data: 65
Molecular Structure:
Molecular Structure of 931-20-4 (1-METHYL-2-PIPERIDONE)
Formula: C6H11NO
Molecular Weight: 113.159
Synonyms: 2-Piperidone,1-methyl- (6CI,7CI,8CI);1-Methyl-2-piperidinone;1-Methyl-2-piperidone;N-Methyl-2-piperidinone;N-Methyl-2-piperidone;N-Methyl-d-valerolactam;N-Methylpiperidone;N-Methylvalerolactam;NSC 67384;
EINECS: 213-231-9
Density: 0.992g/cm3
Boiling Point: 227.8 °C at 760 mmHg
Flash Point: 91.1 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 20.31000
LogP: 0.56660
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Specification

The 2-Piperidinone,1-methyl-, with CAS registry number 931-20-4, belongs to the following product categories: (1)API intermediates; (2)Building Blocks; (3)Heterocyclic Building Blocks; (4)Piperidones. It has the systematic name of 1-methylpiperidin-2-one. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C6H11NO.

Physical properties of 2-Piperidinone,1-methyl-: (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.34; (8)ACD/KOC (pH 7.4): 29.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 31.46 cm3; (15)Molar Volume: 114 cm3; (16)Polarizability: 12.47×10-24cm3; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 0.992 g/cm3; (19)Flash Point: 91.1 °C; (20)Enthalpy of Vaporization: 46.43 kJ/mol; (21)Boiling Point: 227.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0762 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-methyl-1H-pyridin-2-one. This reaction will need reagents platinum, acetic acid.

Uses of 2-Piperidinone,1-methyl-: it can be used to produce 1-methyl-piperidine-2-thione. This reaction will need reagents benzene, phosphorus (V)-sulfide.

When you are using this chemical, please be cautious about it as the following:
The 2-Piperidinone,1-methyl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(C)CCCC1
(2)InChI: InChI=1/C6H11NO/c1-7-5-3-2-4-6(7)8/h2-5H2,1H3
(3)InChIKey: GGYVTHJIUNGKFZ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C6H11NO/c1-7-5-3-2-4-6(7)8/h2-5H2,1H3
(5)Std. InChIKey: GGYVTHJIUNGKFZ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 1gm/kg (1000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmaceutical Sciences. Vol. 60, Pg. 1058, 1971.