(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)urea

• ChemBase ID: 235669
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: C(=O)(NC(C1C2CC(C1)CC2)C)N
• Canonical SMILES: NC(=O)NC(C1CC2CC1CC2)C
• InChI: InChI=1S/C10H18N2O/c1-6(12-10(11)13)9-5-7-2-3-8(9)4-7/h6-9H,2-5H2,1H3,(H3,11,12,13)
• InChIKey: KVIBHGFMYDAGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{bicyclo[2.2.1]heptan-2-yl}ethyl)urea
• IUPAC Traditional name: 1-{bicyclo[2.2.1]heptan-2-yl}ethylurea
• Synonyms: N-(1-bicyclo[2.2.1]hept-2-ylethyl)urea

Database IDs

• MDL Number: MFCD08273537
• PubChem SID: 164291579
• PubChem CID: 3800569

CALCULATED PROPERTIES

• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.628343
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.056444
• LogD (pH = 7.4): 1.0564442
• Log P: 1.0564442
• Molar Refractivity: 50.8971 cm^3
• Polarizability: 20.038157 Å^3

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.41

Product Information

• Purity: 95%