4-[2-(dimethylamino)ethyl]phenol; sulfuric acid

• ChemBase ID: 183456
• Molecular Formular: C10H17NO5S
• Molecular Mass: 263.31068
• Monoisotopic Mass: 263.08274365
• SMILES: S(=O)(=O)(O)O.N(CCc1ccc(cc1)O)(C)C
• Canonical SMILES: OS(=O)(=O)O.CN(CCc1ccc(cc1)O)C
• InChI: InChI=1S/C10H15NO.H2O4S/c1-11(2)8-7-9-3-5-10(12)6-4-9;1-5(2,3)4/h3-6,12H,7-8H2,1-2H3;(H2,1,2,3,4)
• InChIKey: OIIQUBZPQJNHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethyl]phenol; sulfuric acid
• IUPAC Traditional name: hordenine; sulfuric acid

Database IDs

• PubChem SID: 164239366
• PubChem CID: 77147

CALCULATED PROPERTIES

• Acid pKa: 10.308364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4050452
• LogD (pH = 7.4): 0.058829598
• Log P: 1.6291746
• Molar Refractivity: 51.3366 cm^3
• Polarizability: 19.761398 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2SO4
• Classification: Genuine Natural Compounds