(adamantan-1-yl)urea

• ChemBase ID: 60187
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: C1C2CC3(CC1CC(C2)C3)NC(=O)N
• Canonical SMILES: NC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H18N2O/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H3,12,13,14)
• InChIKey: QYYHPAUOLCHORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (adamantan-1-yl)urea
• IUPAC Traditional name: adamantan-1-ylurea
• Synonyms: N-1-Adamantylurea; Adamantan-1-yl-urea

Database IDs

• CAS Number: 13072-69-0
• MDL Number: MFCD00074734
• PubChem SID: 162025928
• PubChem CID: 64166

CALCULATED PROPERTIES

• Acid pKa: 15.41376
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9512484
• LogD (pH = 7.4): 0.9512486
• Log P: 0.95124865
• Molar Refractivity: 53.6561 cm^3
• Polarizability: 21.152943 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.475

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%