1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-3-(2-chloroacetyl)urea

• ChemBase ID: 236867
• Molecular Formular: C12H19ClN2O2
• Molecular Mass: 258.74446
• Monoisotopic Mass: 258.11350554
• SMILES: C(=O)(NC(=O)CCl)NC(C1C2CC(C1)CC2)C
• Canonical SMILES: ClCC(=O)NC(=O)NC(C1CC2CC1CC2)C
• InChI: InChI=1S/C12H19ClN2O2/c1-7(14-12(17)15-11(16)6-13)10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H2,14,15,16,17)
• InChIKey: RCZROZMKWIYPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-3-(2-chloroacetyl)urea
• IUPAC Traditional name: 1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-3-(2-chloroacetyl)urea
• Synonyms: N-{[(1-bicyclo[2.2.1]hept-2-ylethyl)amino]carbonyl}-2-chloroacetamide

Database IDs

• MDL Number: MFCD08273538
• PubChem SID: 164292777
• PubChem CID: 3768603

CALCULATED PROPERTIES

• Acid pKa: 10.486828
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5823919
• LogD (pH = 7.4): 1.5820448
• Log P: 1.5823963
• Molar Refractivity: 65.2162 cm^3
• Polarizability: 25.681831 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%