bis(4-amino-2,6-bis(propan-2-yl)phenol); sulfuric acid

• ChemBase ID: 13891
• Molecular Formular: C24H40N2O6S
• Molecular Mass: 484.6492
• Monoisotopic Mass: 484.26070801
• SMILES: c1c(cc(c(c1C(C)C)O)C(C)C)N.c1c(cc(c(c1C(C)C)O)C(C)C)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1cc(C(C)C)c(c(c1)C(C)C)O.Nc1cc(C(C)C)c(c(c1)C(C)C)O
• InChI: InChI=1S/2C12H19NO.H2O4S/c2*1-7(2)10-5-9(13)6-11(8(3)4)12(10)14;1-5(2,3)4/h2*5-8,14H,13H2,1-4H3;(H2,1,2,3,4)
• InChIKey: GLNSZXVPFNAMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-amino-2,6-bis(propan-2-yl)phenol); sulfuric acid
• IUPAC Traditional name: bis(4-amino-2,6-diisopropylphenol); sulfuric acid
• Synonyms: 4-Amino-2,6-diisopropyl-phenol sulfate salt

Database IDs

• MDL Number: MFCD06799731
• PubChem SID: 160977198
• PubChem CID: 45074858

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false