1-(2H3)methylpyrrolidine

• ChemBase ID: 151107
• 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-(^2H₃)methylpyrrolidine
• IUPAC Traditional name: 1-(^2H₃)methylpyrrolidine
• Synonyms: 1-Methyl-d3-pyrrolidine; N-Methyl-d3-pyrrolidine; 1-甲基-d3-吡咯烷; N-甲基-d3-吡咯烷

Database IDs

• CAS Number: 77422-30-1
• MDL Number: MFCD01075408
• PubChem SID: 24872646; 162245265
• PubChem CID: 12227859

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

• Boiling Point: 80-81 °C(lit.)
• Flash Point: 1.4 °F; -17 °C
• Density: 0.848 g/mL at 25 °C
• Refractive Index: n20/D 1.427(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2924 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 88.11 by atom % calculation
• Empirical Formula (Hill Notation): C5D3H8N

DETAILS

Sigma Aldrich - 491233

Packaging
1 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.