(2S)-2-methylpyrrolidine

• ChemBase ID: 70254
• Molecular Formular: C5H11N
• Molecular Mass: 85.14754
• Monoisotopic Mass: 85.08914936
• SMILES: N1[C@H](CCC1)C
• Canonical SMILES: C[C@H]1CCCN1
• InChI: InChI=1S/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3/t5-/m0/s1
• InChIKey: RGHPCLZJAFCTIK-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylpyrrolidine
• IUPAC Traditional name: (2S)-2-methylpyrrolidine
• Synonyms: (2S)-2-Methylpyrrolidine; (S)-2-Methylpyrrolidine; (S)-(+)-2-Methylpyrrolidine; (S)-(+)-2-甲基吡咯烷

Database IDs

• CAS Number: 59335-84-1
• MDL Number: MFCD07779425
• PubChem SID: 162035977
• PubChem CID: 6999702

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.611706
• LogD (pH = 7.4): -2.5516837
• Log P: 0.629494
• Molar Refractivity: 26.6532 cm^3
• Polarizability: 10.75224 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99 °C(lit.); 97-99°C
• Flash Point: 44.6 °F; 7 °C; 7°C
• Density: 0.834 g/mL at 25 °C(lit.); 0.842
• Refractive Index: 1.4354; n20/D 1.4354
• Optical Rotation: [α]20/D +19°, c = 5 in methanol

Safety Information

• Storage Warning: Corrosive/Highly Flammable; IRRITANT
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H11N

DETAILS

Sigma Aldrich - 649147

Packaging
1 g in glass bottle