(pyridin-3-ylmethyl)urea

• ChemBase ID: 42116
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: C(=O)(NCc1cnccc1)N
• Canonical SMILES: NC(=O)NCc1cccnc1
• InChI: InChI=1S/C7H9N3O/c8-7(11)10-5-6-2-1-3-9-4-6/h1-4H,5H2,(H3,8,10,11)
• InChIKey: PWHUPFOHNXWYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-3-ylmethyl)urea
• IUPAC Traditional name: pyridin-3-ylmethylurea
• Synonyms: N-(3-Pyridinylmethyl)urea; 3-[(Carbamoylamino)methyl]pyridine; 3-(Ureidomethyl)pyridine; 1-[(Pyridin-3-yl)methyl]urea; N-(pyridin-3-ylmethyl)urea

Database IDs

• CAS Number: 36226-32-1
• MDL Number: MFCD00134234
• PubChem SID: 162046879
• PubChem CID: 118929

CALCULATED PROPERTIES

• Acid pKa: 14.632375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7058516
• LogD (pH = 7.4): -0.63437015
• Log P: -0.6333571
• Molar Refractivity: 40.495 cm^3
• Polarizability: 15.467981 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C; 185 - 187 °C; 185-187°C
• Hydrophobicity(logP): -0.763

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%