4-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 69667
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: N1CCC(CC1)N1CCCC1
• Canonical SMILES: N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C9H18N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h9-10H,1-8H2
• InChIKey: STWODXDTKGTVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)piperidine
• Synonyms: 4-Pyrrolidin-1-yl-piperidine; 4-(1-Pyrrolidinyl)piperidine; 4-(Pyrrolidin-1-yl)piperidine; 1-(Piperidin-4-yl)pyrrolidine; 4-(1-Pyrrolidinyl)piperidine; 1-(4-Piperidinyl)pyrrolidine; 4-(1-Pyrrolidino)piperidine; 4-吡咯烷-1-基哌啶; 4-(1-吡咯烷基)哌啶

Database IDs

• CAS Number: 5004-07-9; 2456-81-7
• EC Number: 225-676-6
• MDL Number: MFCD00038011
• PubChem SID: 162035393; 24867366
• PubChem CID: 78703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.8419986
• LogD (pH = 7.4): -3.8280241
• Log P: 0.23972513
• Molar Refractivity: 47.6855 cm^3
• Polarizability: 18.918522 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-58°C; 53 - 56°C; 53-56 °C(lit.)
• Hydrophobicity(logP): 0.174

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H18N2

DETAILS

Sigma Aldrich - 437352

Packaging
1, 5 g in glass bottle
Application
Reactant for synthesis of: Small molecule ligands of methyl-lysine binding proteins1 Small molecules that restore E-cadherin expression and reduce invasion in colorectal carcinoma cells2 Selective Polo-like kinase 1 inhibitors3 Molecules with effects on plasma glucose levels4 Vasopressin1b receptor antagonists5 IKKβ inhibitors6