4-(piperidin-1-yl)piperidine

• ChemBase ID: 2759
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: C1CCCCN1C1CCNCC1
• Canonical SMILES: C1CCN(CC1)C1CCNCC1
• InChI: InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2
• InChIKey: QDVBKXJMLILLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)piperidine; 1-(piperidin-4-yl)piperidine
• IUPAC Traditional name: 4-(piperidin-1-yl)piperidine; 4-piperidino-piperidine
• Synonyms: 1,4′-Bipiperidine; 4-Piperidinopiperidine; 4-(Piperidin-1-yl)piperidine; 1,4'-Bipiperidine; 4-Piperidinopiperidine; 4-(1-Piperidinyl)piperidine; 1-(piperidin-4-yl)piperidine; 1-(4-Piperidino)piperidine; 1-(4-Piperidinyl)piperidine; 1,4'-Bipiperidine; 4-Piperidino-Piperidine; 1,4′-二哌啶; 4-哌啶基哌啶; N-(4-哌啶基)哌啶

Database IDs

• CAS Number: 4897-50-1
• EC Number: 225-522-8
• MDL Number: MFCD00006475
• PubChem SID: 24849004; 24878040; 160966207; 46507790
• PubChem CID: 78607

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.2011404
• LogD (pH = 7.4): -3.1269143
• Log P: 0.6842938
• Molar Refractivity: 52.2865 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.48
• LOG S: -1.06
• Solubility (Water): 1.48e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C; 64-66 °C(lit.); 64-66°C; 66-70°C
• Hydrophobicity(logP): 0.733

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store at -20°C
• 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
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: rat ... Grin2a(24409)

Product Information

• Purity: 90%; 95%; 95+%; 97%; 98%; 99%
• Grade: technical grade
• Empirical Formula (Hill Notation): C10H20N2

DETAILS

DrugBank - DB03056

Drug information: experimental

Sigma Aldrich - 534498

Application
Medicinal chemistry reagent.7,8,9
Reactant for synthesis of: Arylthiadiazole H3 antagonists1 Water-soluble N-mustards as anticancer agents2 Antitubercular drugs3 Vasopressin1b receptor antagonists4 MDR modulators5 Selective Norepinephrine transporter inhibitors6
Packaging
10, 50 g in glass bottle

Sigma Aldrich - 150053

Packaging
1, 10 g in glass bottle
Application
Reactant for synthesis of: Arylthiadiazole H3 antagonists1 Water-soluble N-mustards as anticancer agents2 Antitubercular drugs3 Vasopressin1b receptor antagonists4 MDR modulators5 Selective Norepinephrine transporter inhibitors6