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

• ChemBase ID: 146695
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: CC(c1cccnc1)(C(C)(c1cccnc1)O)O
• Canonical SMILES: CC(C(c1cccnc1)(O)C)(c1cccnc1)O
• InChI: InChI=1S/C14H16N2O2/c1-13(17,11-5-3-7-15-9-11)14(2,18)12-6-4-8-16-10-12/h3-10,17-18H,1-2H3
• InChIKey: VVMJKASGEROCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4989-59-7
• MDL Number: MFCD00010289
• Beilstein Number: 200259
• PubChem SID: 162240887
• PubChem CID: 579621

CALCULATED PROPERTIES

• Acid pKa: 12.569948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3807403
• LogD (pH = 7.4): 0.48418394
• Log P: 0.48560977
• Molar Refractivity: 68.0818 cm^3
• Polarizability: 26.71539 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220 °C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H16N2O2