2-hydroxy-1,2-bis(pyridin-2-yl)ethan-1-one

• ChemBase ID: 111157
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: OC(C(=O)c1ccccn1)c1ccccn1
• Canonical SMILES: OC(C(=O)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C12H10N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11,15H
• InChIKey: ZKBDAJDDDOIASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1,2-bis(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1,2-bis(pyridin-2-yl)ethanone
• Synonyms: α-Pyridoin; α-PYRIDOIN; 吡咯酮

Database IDs

• CAS Number: 1141-06-6
• EC Number: 214-526-5
• MDL Number: MFCD00010691
• PubChem SID: 162096563; 24898777
• PubChem CID: 95624

CALCULATED PROPERTIES

• Acid pKa: 11.042074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9478009
• LogD (pH = 7.4): 0.98489946
• Log P: 0.98643047
• Molar Refractivity: 57.4631 cm^3
• Polarizability: 22.481903 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160 °C(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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H10N2O2

DETAILS

MP Biomedicals - 05217981

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P65401

Packaging
25 g in poly bottle