(1R,3S,4S,5S,7S)-4-aminoadamantan-1-ol

• ChemBase ID: 288187
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: O[C@@]12C[C@H]3[C@@H](N)[C@H](C1)C[C@@H](C3)C2
• Canonical SMILES: N[C@@H]1[C@H]2C[C@@H]3C[C@H]1C[C@@](C2)(C3)O
• InChI: InChI=1S/C10H17NO/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,12H,1-5,11H2/t6-,7-,8-,9-,10+/m0/s1
• InChIKey: HMPCLMSUNVOZLH-BQHMLIOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4S,5S,7S)-4-aminoadamantan-1-ol
• IUPAC Traditional name: (1R,3S,4S,5S,7S)-4-aminoadamantan-1-ol
• Synonyms: (1R,3S,4S,5S,7S)-rel-4-Aminoadamantan-1-ol

Database IDs

• CAS Number: 62058-03-1
• PubChem SID: 180673718
• PubChem CID: 6943939

CALCULATED PROPERTIES

• Acid pKa: 14.750348
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7894106
• LogD (pH = 7.4): -2.3862374
• Log P: 0.23513648
• Molar Refractivity: 47.0511 cm^3
• Polarizability: 19.106407 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%