(pyridin-3-yl)urea

• ChemBase ID: 258419
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: C(=O)(Nc1cnccc1)N
• Canonical SMILES: NC(=O)Nc1cccnc1
• InChI: InChI=1S/C6H7N3O/c7-6(10)9-5-2-1-3-8-4-5/h1-4H,(H3,7,9,10)
• InChIKey: VFZTXRZGHLQWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-3-yl)urea
• IUPAC Traditional name: pyridin-3-ylurea
• Synonyms: pyridin-3-ylurea

Database IDs

• MDL Number: MFCD00193807
• PubChem SID: 164314329
• PubChem CID: 12533262

CALCULATED PROPERTIES

• Acid pKa: 12.307775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.36595967
• LogD (pH = 7.4): -0.34060243
• Log P: -0.3402618
• Molar Refractivity: 37.4408 cm^3
• Polarizability: 13.628046 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.32

Product Information

• Purity: 95%