1-(adamantan-1-yl)-3-(2-chloroacetyl)urea

• ChemBase ID: 233400
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(NC(=O)CCl)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: ClCC(=O)NC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H19ClN2O2/c14-7-11(17)15-12(18)16-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H2,15,16,17,18)
• InChIKey: OBLFEICGDWLKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-3-(2-chloroacetyl)urea
• IUPAC Traditional name: 1-(adamantan-1-yl)-3-(2-chloroacetyl)urea
• Synonyms: N-[(1-adamantylamino)carbonyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD03961692
• PubChem SID: 164289310
• PubChem CID: 2378425

CALCULATED PROPERTIES

• Acid pKa: 10.48106
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4771962
• LogD (pH = 7.4): 1.4768447
• Log P: 1.4772007
• Molar Refractivity: 67.9752 cm^3
• Polarizability: 26.798122 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.644

Product Information

• Purity: 95%