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

• ChemBase ID: 137167
• Molecular Formular: C13H26N2
• Molecular Mass: 210.35894
• Monoisotopic Mass: 210.20959884
• SMILES: CC1CCCN(C1)CN1CCCC(C1)C
• Canonical SMILES: CC1CCCN(C1)CN1CCCC(C1)C
• InChI: InChI=1S/C13H26N2/c1-12-5-3-7-14(9-12)11-15-8-4-6-13(2)10-15/h12-13H,3-11H2,1-2H3
• InChIKey: KLFHRQOZJWCFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(3-methylpiperidin-1-yl)methyl]piperidine
• IUPAC Traditional name: 3-methyl-1-[(3-methylpiperidin-1-yl)methyl]piperidine
• Synonyms: 1,1′-Methylenebis(3-methylpiperidine); 1,1′-亚甲基双(3-甲基哌啶)

Database IDs

• CAS Number: 68922-17-8
• EC Number: 272-988-3
• MDL Number: MFCD00006518
• PubChem SID: 162231432
• PubChem CID: 111445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.26526463
• LogD (pH = 7.4): 1.7358248
• Log P: 2.7495928
• Molar Refractivity: 66.0439 cm^3
• Polarizability: 26.303617 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160 °C/50 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.887 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4734(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H26N2