1-[(2S)-pyrrolidin-2-ylmethyl]pyrrolidine

• ChemBase ID: 140073
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: C1CCN(C1)C[C@@H]1CCCN1
• Canonical SMILES: C1CCN(C1)C[C@@H]1CCCN1
• InChI: InChI=1S/C9H18N2/c1-2-7-11(6-1)8-9-4-3-5-10-9/h9-10H,1-8H2/t9-/m0/s1
• InChIKey: YLBWRMSQRFEIEB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-pyrrolidin-2-ylmethyl]pyrrolidine
• IUPAC Traditional name: 1-[(2S)-pyrrolidin-2-ylmethyl]pyrrolidine
• Synonyms: (S)-(+)-1-(2-Pyrrolidinylmethyl)pyrrolidine; (S)-(+)-1-(2-吡咯烷甲基)吡咯烷

Database IDs

• CAS Number: 51207-66-0
• MDL Number: MFCD00013441
• PubChem SID: 24859441; 162234317
• PubChem CID: 853152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.535761
• LogD (pH = 7.4): -2.7264926
• Log P: 0.69712806
• Molar Refractivity: 47.4647 cm^3
• Polarizability: 18.918522 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99-101 °C/2 mmHg(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 0.946 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4871(lit.)
• Optical Rotation: [α]19/D +7.0°, c = 2.4 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H18N2

DETAILS

Sigma Aldrich - 324450

Packaging
1 g in glass bottle
250 mg in glass bottle