(1R,3S,4R)-4-aminoadamantan-1-ol hydrochloride

• ChemBase ID: 68234
• Molecular Formular: C10H18ClNO
• Molecular Mass: 203.70902
• Monoisotopic Mass: 203.10769188
• SMILES: [C@@]12(C[C@H]3[C@@H](C(CC(C1)C3)C2)N)O.Cl
• Canonical SMILES: N[C@@H]1C2CC3C[C@H]1C[C@](C2)(C3)O.Cl
• InChI: InChI=1S/C10H17NO.ClH/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7;/h6-9,12H,1-5,11H2;1H/t6?,7-,8?,9-,10-;/m0./s1
• InChIKey: KWEPNQFVPHYHHO-CYTPCPCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R)-4-aminoadamantan-1-ol hydrochloride
• IUPAC Traditional name: (1R,3S,4R)-4-aminoadamantan-1-ol hydrochloride
• Synonyms: trans-4-Aminoadamantan-1-ol hydrochloride

Database IDs

• CAS Number: 62075-23-4
• PubChem SID: 162033966
• PubChem CID: 45489843

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%