4-[1-hydroxy-2-(methylamino)(1,2-13C2)ethyl]phenol hydrochloride

• ChemBase ID: 177972
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 206.64467857
• Monoisotopic Mass: 206.07505094
• SMILES: c1c(ccc(c1)[13CH](O)[13CH2][15NH]C)O.Cl
• Canonical SMILES: C[15NH][13CH2][13CH](c1ccc(cc1)O)O.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-2-4-8(11)5-3-7;/h2-5,9-12H,6H2,1H3;1H/i6+1,9+1,10+1
• InChIKey: COTCEGYSNTWJQV-GMPMXYEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-hydroxy-2-(methylamino)(1,2-^1^3C₂)ethyl]phenol hydrochloride
• IUPAC Traditional name: 4-[1-hydroxy-2-(methylamino)(1,2-^1^3C₂)ethyl]phenol hydrochloride
• Synonyms: 4-Hydroxy-α-[(methylamino)methyl]benzenemethanol-13C2,15N; N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylamine-13C2,15N; dl-1-(4-Hydroxyphenyl)-2-(methylamino)ethanol-13C2,15N; p-Hydroxy-α-[(methylamino)methyl]benzyl Alcohol-13C2,15N; NSC 166285-13C2,15N; (+/-)-N-Methyloctopamine-13C2,15N; Analeptin-13C2,15N; DL-Synephrine-13C2,15N; Ethaphene-13C2,15N; Synephrine-13C2,15N Hydrochloride Salt

Database IDs

• PubChem SID: 164233882
• PubChem CID: 71752281

CALCULATED PROPERTIES

• Acid pKa: 9.755471
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5592577
• LogD (pH = 7.4): -1.3917326
• Log P: -0.0709516
• Molar Refractivity: 47.2494 cm^3
• Polarizability: 18.594215 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off- White to Light Yellow Solid
• Melting Point: 148-150°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - S920002

A deuterated α-adrenergic receptor agonist, vasoconstrictor.