1,3-bis(pyridin-2-yl)urea

• ChemBase ID: 293043
• Molecular Formular: C11H10N4O
• Molecular Mass: 214.2233
• Monoisotopic Mass: 214.08546096
• SMILES: O=C(Nc1ncccc1)Nc1ncccc1
• Canonical SMILES: O=C(Nc1ccccn1)Nc1ccccn1
• InChI: InChI=1S/C11H10N4O/c16-11(14-9-5-1-3-7-12-9)15-10-6-2-4-8-13-10/h1-8H,(H2,12,13,14,15,16)
• InChIKey: FOQXHWCMYZXOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(pyridin-2-yl)urea
• IUPAC Traditional name: 1,3-bis(pyridin-2-yl)urea
• Synonyms: 1,3-Di(pyridin-2-yl)urea

Database IDs

• CAS Number: 6268-43-5
• MDL Number: MFCD00233705
• PubChem SID: 180678574
• PubChem CID: 80445

CALCULATED PROPERTIES

• Acid pKa: 10.751531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8543375
• LogD (pH = 7.4): 1.8718123
• Log P: 1.8722254
• Molar Refractivity: 62.366 cm^3
• Polarizability: 22.2988 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%