4-(dimethylamino)-2,3,3-trimethylbutan-2-ol; perchloric acid

• ChemBase ID: 83514
• Molecular Formular: C9H22ClNO5
• Molecular Mass: 259.72768
• Monoisotopic Mass: 259.11865049
• SMILES: [Cl](=O)(=O)(=O)O.N(CC(C(O)(C)C)(C)C)(C)C
• Canonical SMILES: O[Cl](=O)(=O)=O.CN(CC(C(O)(C)C)(C)C)C
• InChI: InChI=1S/C9H21NO.ClHO4/c1-8(2,7-10(5)6)9(3,4)11;2-1(3,4)5/h11H,7H2,1-6H3;(H,2,3,4,5)
• InChIKey: JWRQDZKEPOQWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2,3,3-trimethylbutan-2-ol; perchloric acid
• IUPAC Traditional name: 4-(dimethylamino)-2,3,3-trimethylbutan-2-ol; perchloric acid
• Synonyms: 4-(dimethylamino)-2,3,3-trimethylbutan-2-ol perchlorate

Database IDs

• MDL Number: MFCD00101452
• PubChem SID: 162070632
• PubChem CID: 2780422

CALCULATED PROPERTIES

• Acid pKa: 14.784451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0772293
• LogD (pH = 7.4): -0.6146922
• Log P: 1.2288541
• Molar Refractivity: 48.9621 cm^3
• Polarizability: 19.46025 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true