1-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]piperidine

• ChemBase ID: 145890
• Molecular Formular: C15H30N2
• Molecular Mass: 238.4121
• Monoisotopic Mass: 238.24089897
• SMILES: CN1CCC(CC1)CCCC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CCCC1CCN(CC1)C
• InChI: InChI=1S/C15H30N2/c1-16-10-6-14(7-11-16)4-3-5-15-8-12-17(2)13-9-15/h14-15H,3-13H2,1-2H3
• InChIKey: JWOTWWORMYMZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]piperidine
• IUPAC Traditional name: 1-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]piperidine
• Synonyms: 4,4'-(1,3-Propanediyl)bis(1-methylpiperidine); 4,4'-Trimethylenebis(1-methylpiperidine); 4,4′-(1,3-Propanediyl)bis[1-methyl-piperidine]; 4,4′-Trimethylenebis(1-methylpiperidine); 4,4'-三亚甲基双(1-甲基哌啶)

Database IDs

• CAS Number: 64168-11-2
• EC Number: 264-717-2
• MDL Number: MFCD00006501
• PubChem SID: 24851535; 162240090
• PubChem CID: 116563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.0837173
• LogD (pH = 7.4): -1.3751836
• Log P: 2.6359522
• Molar Refractivity: 76.1562 cm^3
• Polarizability: 29.996716 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13 °C(lit.); 13°C
• Boiling Point: 215 °C/50 mmHg(lit.); 215°C/50mm
• Flash Point: 113 °C; 235.4 °F
• Density: 0.896 g/mL at 25 °C(lit.); 0.986
• Refractive Index: 1.482; n20/D 1.482(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%; 98%
• Empirical Formula (Hill Notation): C15H30N2

DETAILS

Sigma Aldrich - 192260

Packaging
50 g in glass bottle
Application
Reactant for synthesis of cyanine dyes for nucleic acid detection1