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

• ChemBase ID: 162410
• Molecular Formular: C11H10N4O
• Molecular Mass: 214.2233
• Monoisotopic Mass: 214.08546096
• SMILES: c1ccncc1NC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)Nc1cccnc1
• InChI: InChI=1S/C11H10N4O/c16-11(14-9-3-1-5-12-7-9)15-10-4-2-6-13-8-10/h1-8H,(H2,14,15,16)
• InChIKey: CJYIFBGXLCPMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(pyridin-3-yl)urea
• IUPAC Traditional name: 1,3-bis(pyridin-3-yl)urea
• Synonyms: 1,3-Bis(3-pyridyl)urea; N,N’-di-3-pyridinylurea; N,N'-Bis(3-pyridyl)urea; 1,3-Di(pyridin-3-yl)urea

Database IDs

• CAS Number: 39642-60-9
• MDL Number: MFCD00043891
• PubChem SID: 162256545
• PubChem CID: 819372

CALCULATED PROPERTIES

• Acid pKa: 10.581566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.632434
• LogD (pH = 7.4): 0.6823735
• Log P: 0.68331033
• Molar Refractivity: 61.739 cm^3
• Polarizability: 22.293272 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid

Product Information

• Purity: 95+%