(1s,3s,5R,7S)-3-aminoadamantan-1-ol

• ChemBase ID: 92761
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: O[C@]12C[C@@H]3C[C@H](C1)C[C@](C3)(C2)N
• Canonical SMILES: N[C@]12C[C@H]3C[C@@H](C1)C[C@@](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/t7?,8?,9-,10-
• InChIKey: DWPIPTNBOVJYAD-CYBICODVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3s,5R,7S)-3-aminoadamantan-1-ol
• IUPAC Traditional name: (1s,3s,5R,7S)-3-aminoadamantan-1-ol
• Synonyms: 1-Amino-3-hydroxyadamantane; 3-Aminoadamantan-1-ol

Database IDs

• CAS Number: 702-82-9
• MDL Number: MFCD01821204
• PubChem SID: 162079459
• PubChem CID: 796820

CALCULATED PROPERTIES

• 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
• 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

PROPERTIES

Physical Property

• Melting Point: 263-269(dec.)°C
• Flash Point: 110°C

Safety Information

• Storage Warning: Irritant