5H,6H,7H,8H,9H,10H,11H,12H,13H,14H-cyclododeca[b]pyridine

• ChemBase ID: 138716
• Molecular Formular: C15H23N
• Molecular Mass: 217.34982
• Monoisotopic Mass: 217.18304974
• SMILES: c1cc2c(nc1)CCCCCCCCCC2
• Canonical SMILES: C1CCCCCc2c(CCCC1)nccc2
• InChI: InChI=1S/C15H23N/c1-2-4-6-8-12-15-14(10-7-5-3-1)11-9-13-16-15/h9,11,13H,1-8,10,12H2
• InChIKey: KEOGXNQAWCDJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H,10H,11H,12H,13H,14H-cyclododeca[b]pyridine
• IUPAC Traditional name: 5H,6H,7H,8H,9H,10H,11H,12H,13H,14H-cyclododeca[b]pyridine
• Synonyms: 5,6,7,8,9,10,11,12,13,14-Decahydrocyclododeca[b]pyridine; 2,3-Cyclododecenopyridine; 5,6,7,8,9,10,11,12,13,14-十氢环十二烷并[b]吡啶; 2,3-环十二烷烯并吡啶

Database IDs

• CAS Number: 6571-43-3
• EC Number: 229-490-6
• MDL Number: MFCD00005944
• PubChem SID: 162232967
• PubChem CID: 81047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1705747
• LogD (pH = 7.4): 4.732513
• Log P: 4.7491555
• Molar Refractivity: 68.5655 cm^3
• Polarizability: 27.006294 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-23 °C(lit.)
• Boiling Point: 165-175 °C/3.7 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.538(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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C15H23N