3-amino-5,7-dimethyladamantan-1-ol

• ChemBase ID: 31479
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: C12(CC3(CC(C1)(CC(C2)(C3)C)C)O)N
• Canonical SMILES: CC12CC3(C)CC(C1)(N)CC(C2)(C3)O
• InChI: InChI=1S/C12H21NO/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h14H,3-8,13H2,1-2H3
• InChIKey: HSRBAOBUCHCHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,7-dimethyladamantan-1-ol
• IUPAC Traditional name: 3-amino-5,7-dimethyladamantan-1-ol
• Synonyms: 3-amino-5,7-dimethyladamantan-1-ol; 3-Amino-5,7-dimethyl-adamantan-1-ol

Database IDs

• CAS Number: 63971-25-5
• MDL Number: MFCD01838635
• PubChem SID: 160994786
• PubChem CID: 3382167

CALCULATED PROPERTIES

• Acid pKa: 14.688498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.348038
• LogD (pH = 7.4): -1.9940413
• Log P: 0.67804056
• Molar Refractivity: 56.1243 cm^3
• Polarizability: 22.79212 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: 98%