(pyridin-4-ylmethyl)urea

• ChemBase ID: 267575
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: C(=O)(NCc1ccncc1)N
• Canonical SMILES: NC(=O)NCc1ccncc1
• InChI: InChI=1S/C7H9N3O/c8-7(11)10-5-6-1-3-9-4-2-6/h1-4H,5H2,(H3,8,10,11)
• InChIKey: UTZZANSZTMOPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-4-ylmethyl)urea
• IUPAC Traditional name: pyridin-4-ylmethylurea
• Synonyms: (pyridin-4-ylmethyl)urea

Database IDs

• MDL Number: MFCD11125894
• PubChem SID: 164323485
• PubChem CID: 13227714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7430316
• LogD (pH = 7.4): -0.63497794
• Log P: -0.6333571
• Molar Refractivity: 40.495 cm^3
• Polarizability: 15.467733 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.629698

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): -0.763

Product Information

• Purity: 95%