[2-(pyridin-3-yl)ethyl]urea

• ChemBase ID: 273027
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=O)(NCCc1cnccc1)N
• Canonical SMILES: NC(=O)NCCc1cccnc1
• InChI: InChI=1S/C8H11N3O/c9-8(12)11-5-3-7-2-1-4-10-6-7/h1-2,4,6H,3,5H2,(H3,9,11,12)
• InChIKey: TXCDVBUVNYNJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyridin-3-yl)ethyl]urea
• IUPAC Traditional name: 2-(pyridin-3-yl)ethylurea
• Synonyms: [2-(pyridin-3-yl)ethyl]urea

Database IDs

• MDL Number: MFCD12798242
• PubChem SID: 164328937
• PubChem CID: 22179446

CALCULATED PROPERTIES

• Acid pKa: 14.929281
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.43558657
• LogD (pH = 7.4): -0.34600142
• Log P: -0.3446959
• Molar Refractivity: 45.25 cm^3
• Polarizability: 17.304781 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): -0.704

Product Information

• Purity: 95%