2-(1-methylpyrrolidin-2-yl)ethan-1-amine

• ChemBase ID: 145904
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: CN1CCCC1CCN
• Canonical SMILES: NCCC1CCCN1C
• InChI: InChI=1S/C7H16N2/c1-9-6-2-3-7(9)4-5-8/h7H,2-6,8H2,1H3
• InChIKey: PNHGJPJOMCXSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpyrrolidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-methylpyrrolidin-2-yl)ethanamine
• Synonyms: 2-(2-Aminoethyl)-1-methylpyrrolidine; 1-Methyl-2-pyrrolidineethanamine; 2-(1-Methyl-2-pyrrolidinyl)ethanamine; 2-(1-Methyl-2-pyrrolidinyl)ethylamine; 2-(1-Methylpyrrolidin-2-yl)ethylamine; 2-(N-Methylpyrrolidin-2-yl)ethylamine; N-Methyl-2-(2-aminoethyl)pyrrolidine; NSC 118052; 2-(2-Aminoethyl)-1-methylpyrrolidine; N-甲基-2-(2-氨乙基)-吡咯烷

Database IDs

• CAS Number: 51387-90-7
• EC Number: 257-169-0
• MDL Number: MFCD00003175
• PubChem SID: 24848416; 162240104
• PubChem CID: 98388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.3285217
• LogD (pH = 7.4): -4.422609
• Log P: -0.081290066
• Molar Refractivity: 40.0145 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 149 °F; 65 °C
• Density: 0.885 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4684(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H16N2

DETAILS

Sigma Aldrich - 139505

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - A609185

2-(2-Aminoethyl)-1-methylpyrrolidine is used as an electrochemiluminescence probe within microfluidic chip for ECL detection. 2-(2-Aminoethyl)-1-methylpyrrolidine is also used in chemical microarrays to identify ligands that bind pathogenic cells.

REFERENCES

• Yin, X._B. et al.: J. Chrom. A, 1091, 158 (2005)
• Barrett, O.J. et al.: ChemBioChem, 7, 1882 (2005)