4-(nona-2,7-dien-5-yl)pyridine

• ChemBase ID: 137825
• Molecular Formular: C14H19N
• Molecular Mass: 201.30736
• Monoisotopic Mass: 201.15174961
• SMILES: C/C=C/CC(c1ccncc1)C/C=C/C
• Canonical SMILES: C/C=C/CC(c1ccncc1)C/C=C/C
• InChI: InChI=1S/C14H19N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h3-6,9-13H,7-8H2,1-2H3
• InChIKey: ABNCIWHCOXTEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(nona-2,7-dien-5-yl)pyridine
• IUPAC Traditional name: 4-(nona-2,7-dien-5-yl)pyridine
• Synonyms: 5-(4-Pyridyl)-2,7-nonadiene,mixture of isomers; 5-(4-吡啶基)-2,7-壬二烯，异构体混合物

Database IDs

• CAS Number: 2057-34-3
• MDL Number: MFCD00006438
• PubChem SID: 162232086
• PubChem CID: 6147490

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.676937
• LogD (pH = 7.4): 3.9390347
• Log P: 3.9441512
• Molar Refractivity: 67.9311 cm^3
• Polarizability: 25.518856 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H413
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C14H19N