1-(adamantan-1-yl)-3-aminourea

• ChemBase ID: 33291
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: C12(NC(=O)NN)CC3CC(C1)CC(C2)C3
• Canonical SMILES: NNC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H19N3O/c12-14-10(15)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6,12H2,(H2,13,14,15)
• InChIKey: OZUYDSURXVXCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-3-aminourea
• IUPAC Traditional name: 1-(adamantan-1-yl)-3-aminourea
• Synonyms: N-1-Adamantylhydrazinecarboxamide; N-(1-adamantyl)hydrazinecarboxamide

Database IDs

• CAS Number: 26496-36-6
• MDL Number: MFCD00197260
• PubChem SID: 160996598
• PubChem CID: 1538511

CALCULATED PROPERTIES

• Acid pKa: 12.98911
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.6531317
• LogD (pH = 7.4): 0.6547512
• Log P: 0.65477294
• Molar Refractivity: 58.1402 cm^3
• Polarizability: 22.583752 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%