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

• ChemBase ID: 267682
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=O)(NCCc1ncccc1)N
• Canonical SMILES: NC(=O)NCCc1ccccn1
• InChI: InChI=1S/C8H11N3O/c9-8(12)11-6-4-7-3-1-2-5-10-7/h1-3,5H,4,6H2,(H3,9,11,12)
• InChIKey: OIKZQBIXIXWECX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09944932
• PubChem SID: 164323592
• PubChem CID: 12237083

CALCULATED PROPERTIES

• Acid pKa: 14.935612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3588677
• LogD (pH = 7.4): -0.31545725
• Log P: -0.31487247
• Molar Refractivity: 44.6722 cm^3
• Polarizability: 17.30527 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.704

Product Information

• Purity: 95%