4-[(2H4)pyridin-4-yl](2H4)pyridine

• ChemBase ID: 139686
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1cnccc1c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1ccncc1
• InChI: InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H
• InChIKey: MWVTWFVJZLCBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(^2H₄)pyridin-4-yl](^2H₄)pyridine
• IUPAC Traditional name: 4-[(^2H₄)pyridin-4-yl](^2H₄)pyridine
• Synonyms: 4,4′-Bipyridyl-d8; 4,4′-联吡啶-d8

Database IDs

• MDL Number: MFCD01074250
• PubChem SID: 162233934; 24882125
• PubChem CID: 16217606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0022879
• LogD (pH = 7.4): 1.1823698
• Log P: 1.1851263
• Molar Refractivity: 46.8804 cm^3
• Polarizability: 19.611677 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114 °C(lit.)
• Mass Shift: M+8

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 164.08 by atom % calculation
• Empirical Formula (Hill Notation): C10D8N2

DETAILS

Sigma Aldrich - 613606

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.