2,3-bis(pyridin-4-yl)butane-2,3-diol

• ChemBase ID: 152332
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: CC(c1ccncc1)(C(C)(c1ccncc1)O)O
• Canonical SMILES: CC(C(c1ccncc1)(O)C)(c1ccncc1)O
• InChI: InChI=1S/C14H16N2O2/c1-13(17,11-3-7-15-8-4-11)14(2,18)12-5-9-16-10-6-12/h3-10,17-18H,1-2H3
• InChIKey: GBOSNRFNGIFXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(pyridin-4-yl)butane-2,3-diol
• IUPAC Traditional name: 2,3-bis(pyridin-4-yl)butane-2,3-diol
• Synonyms: 2,3-Di(4-pyridyl)-2,3-butanediol; 2,3-二(4-吡啶基)-2,3-丁二醇

Database IDs

• CAS Number: 69267-29-4
• MDL Number: MFCD00043009
• Beilstein Number: 201002
• PubChem SID: 24866985; 162246477
• PubChem CID: 3720110

CALCULATED PROPERTIES

• Acid pKa: 12.664168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2840302
• LogD (pH = 7.4): 0.4826684
• Log P: 0.48560977
• Molar Refractivity: 68.0818 cm^3
• Polarizability: 26.71462 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (CHN)
• Empirical Formula (Hill Notation): C14H16N2O2

DETAILS

Sigma Aldrich - 43653

Packaging
5 g in glass bottle