4-amino-2,6-bis(propan-2-yl)phenol hydrochloride

• ChemBase ID: 160448
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1(c(cc(cc1C(C)C)N)C(C)C)O.Cl
• Canonical SMILES: Nc1cc(C(C)C)c(c(c1)C(C)C)O.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14;/h5-8,14H,13H2,1-4H3;1H
• InChIKey: TZJBRMGVYGSBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,6-bis(propan-2-yl)phenol hydrochloride
• IUPAC Traditional name: 4-amino-2,6-diisopropylphenol hydrochloride
• Synonyms: 4-Amino-2,6-diisopropylphenol Hydrochloride; 4-Amino-2,6-diisopropyl-phenol Hydrochloride; 4-Amino-2,6-bis(1-methylethyl)phenol Hydrochloride; 4-Amino Propofol Hydrochloride

Database IDs

• CAS Number: 100251-91-0
• PubChem SID: 162254583
• PubChem CID: 67833600

CALCULATED PROPERTIES

• Acid pKa: 11.370406
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7970765
• LogD (pH = 7.4): 3.3174841
• Log P: 3.3307729
• Molar Refractivity: 61.1209 cm^3
• Polarizability: 22.976301 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A628200

Intermediate in the preparation of Propofol metabolites.

REFERENCES

• Nettles, J., et al.: J. Med. Chem., 49, 6802 (2006)