3-aminoadamantan-1-ol

• ChemBase ID: 24562
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)N
• Canonical SMILES: NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C10H17NO/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6,11H2
• InChIKey: DWPIPTNBOVJYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminoadamantan-1-ol
• IUPAC Traditional name: 3-aminoadamantan-1-ol
• Synonyms: 3-Aminoadamantan-1-ol; 3-Amino-1-hydroxyadamantane; 3-Amino-1-adamantanol

Database IDs

• CAS Number: 702-82-9
• MDL Number: MFCD01821204
• PubChem SID: 160987869
• PubChem CID: 658645

CALCULATED PROPERTIES

• Acid pKa: 14.705673
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9483817
• LogD (pH = 7.4): -2.6029768
• Log P: 0.07794632
• Molar Refractivity: 47.1741 cm^3
• Polarizability: 19.106407 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%