[(2S)-1-ethylpyrrolidin-2-yl]methanamine

• ChemBase ID: 142107
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: CCN1CCC[C@H]1CN
• Canonical SMILES: NC[C@@H]1CCCN1CC
• InChI: InChI=1S/C7H16N2/c1-2-9-5-3-4-7(9)6-8/h7H,2-6,8H2,1H3/t7-/m0/s1
• InChIKey: UNRBEYYLYRXYCG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-ethylpyrrolidin-2-yl]methanamine
• IUPAC Traditional name: [(2S)-1-ethylpyrrolidin-2-yl]methanamine
• Synonyms: (2S)-2-Aminomethyl-1-ethylpyrrolidine; (2S)-1-Ethyl-2-pyrrolidinemethanamine; (-)-2-(Aminomethyl)-1-ethyl-pyrrolidine; (-)-1-Ethyl-2-(aminomethyl)pyrrolidine; (-)-2-(Aminomethyl)-1-ethylpyrrolidine; (S)-(-)-1-Ethyl-2-pyrrolidinemethanamine; S-(-)-2-(Aminomethyl)-N-ethylpyrrolidine; (S)-2-Aminomethyl-1-ethylpyrrolidine; (S)-(1-Ethylpyrrolidin-2-yl)methanamine; (S)-(-)-2-Aminomethyl-1-ethylpyrrolidine; (S)-(-)-2-氨甲基-1-乙基吡咯烷

Database IDs

• CAS Number: 22795-99-9
• MDL Number: MFCD00191371
• PubChem SID: 24883535; 162236338
• PubChem CID: 643457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.905204
• LogD (pH = 7.4): -2.7165408
• Log P: 0.21555814
• Molar Refractivity: 39.8977 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

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil
• Boiling Point: 50-52 °C(lit.); 50-54°C
• Flash Point: 134.6 °F; 57 °C; 57°C(135°F)
• Density: 0.919 g/mL at 25 °C(lit.); 0.929
• Refractive Index: 1.4660; n20/D 1.4670(lit.)
• Optical Rotation: [α]/D -109.0 to -95.0°, c = 1 in methanol; -95 (c=1 in methanol)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Hygroscopic
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 23-26-36/37/39-60; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H301-H315-H318-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 95+%; 96%
• Empirical Formula (Hill Notation): C7H16N2

DETAILS

Sigma Aldrich - 647446

Packaging
1, 5 g in glass bottle