1-methylpyrrolidine

• ChemBase ID: 104351
• Molecular Formular: C5H11N
• Molecular Mass: 85.14754
• Monoisotopic Mass: 85.08914936
• SMILES: CN1CCCC1
• Canonical SMILES: CN1CCCC1
• InChI: InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
• InChIKey: AVFZOVWCLRSYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpyrrolidine
• IUPAC Traditional name: 1-methyl-pyrrolidine
• Synonyms: N-Methylpyrrolidine; N-Methylpyrrolidine; NSC 65579; 1-Methylpyrrolidine; N-Methyltetrahydropyrrole; 1-METHYLPYRROLIDINE; N-甲基吡咯烷; 1-甲基吡咯烷

Database IDs

• CAS Number: 120-94-5
• EC Number: 204-438-5
• MDL Number: MFCD00003173
• Beilstein Number: 102445
• PubChem SID: 24885883; 24897203; 162091796
• PubChem CID: 8454

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.8704295
• LogD (pH = 7.4): -2.0216439
• Log P: 0.59596694
• Molar Refractivity: 27.5291 cm^3
• Polarizability: 10.75224 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Oil
• Melting Point: -90 °C (-130 °F); -90°C
• Boiling Point: 76-80 °C(lit.); 80.5 °C (177 °F); 80-81 °C(lit.); 80-81°C
• Flash Point: 1.4 °F; -17 °C; -18°C(0°F); -21°C
• Density: 0.799; 0.800 g/mL at 20 °C(lit.); 0.819 at 20 °C (water = 1); 0.819 g/mL at 25 °C(lit.)
• Refractive Index: 1.4247; n20/D 1.425
• Vapor Density: 2.9 (air = 1)

Safety Information

• Storage Condition: 2-8°C; Refrigerator
• RTECS: UY1420500
• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N); X
• UN Number: 2924; UN3286
• German water hazard class: 3
• Hazard Class: 3; 8
• Packing Group: 2; II
• Australian Hazchem: 3WE
• Risk Statements: 11-20/22-34-51/53; 11-22-34; R:11-34
• Safety Statements: 16-26-36/37/39-45; 16-26-36/37/39-45-61; S:16-26-27/28-36/37/39-46-64
• EU Classification: FC
• EU Hazard Identification Number: 8A
• Emergency Response Guidebook(ERG) Number: 132
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H331-H314-H318-H411-H401; H225-H302-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Empirical Formula (Hill Notation): C5H11N

DETAILS

MP Biomedicals - 02155651

Purity: 97% 1 ml = approx. 0.82 g

Sigma Aldrich - M79204

Packaging
5, 100, 500 mL in glass bottle

Toronto Research Chemicals - M326210

A methylated pyrollidine which is an essential part of the structure of Cefipime (C242750) often analyzed via ion chromatography. A cigarette smoke constitutent.

REFERENCES

• Prasanna, S.J. et al.: J. Chrom. Sci., 48, 830 (2010)
• Adam, T. et al.: Anal. Chim. Acta, 657, 36 (2010)