(pyridin-2-ylmethyl)urea

• ChemBase ID: 257987
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: C(=O)(NCc1ncccc1)N
• Canonical SMILES: NC(=O)NCc1ccccn1
• InChI: InChI=1S/C7H9N3O/c8-7(11)10-5-6-3-1-2-4-9-6/h1-4H,5H2,(H3,8,10,11)
• InChIKey: UAQLROVGGYZQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-2-ylmethyl)urea
• IUPAC Traditional name: pyridin-2-ylmethylurea
• Synonyms: N-(pyridin-2-ylmethyl)urea

Database IDs

• MDL Number: MFCD00276112
• PubChem SID: 164313897
• PubChem CID: 705533

CALCULATED PROPERTIES

• Acid pKa: 14.599005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.56981516
• LogD (pH = 7.4): -0.552116
• Log P: -0.5518852
• Molar Refractivity: 39.9728 cm^3
• Polarizability: 15.4688015 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.763

Product Information

• Purity: 95%