4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol hydrochloride

• ChemBase ID: 312790
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: c1(c(cc(cc1)[C@H](CNC)O)O)O.Cl
• Canonical SMILES: CNC[C@@H](c1ccc(c(c1)O)O)O.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H/t9-;/m0./s1
• InChIKey: ATADHKWKHYVBTJ-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol hydrochloride
• IUPAC Traditional name: epinephrine hydrochloride
• Synonyms: Epinephrine HCl (Adrenaline)

Database IDs

• CAS Number: 55-31-2

CALCULATED PROPERTIES

• Acid pKa: 9.69426
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.8488538
• LogD (pH = 7.4): -1.6309718
• Log P: -0.42952928
• Molar Refractivity: 49.2303 cm^3
• Polarizability: 19.213377 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Adrenergic Receptor

Product Information

• Salt Data: HCl