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

• ChemBase ID: 175800
• Molecular Formular: C8H11NO2
• Molecular Mass: 156.15715857
• Monoisotopic Mass: 156.08272317
• SMILES: c1c(ccc(c1)[13CH]([13CH2][15NH2])O)O
• Canonical SMILES: [15NH2][13CH2][13CH](c1ccc(cc1)O)O
• InChI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/i5+1,8+1,9+1
• InChIKey: QHGUCRYDKWKLMG-XGOBPNGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-1-hydroxy(1,2-^1^3C₂)ethyl]phenol
• IUPAC Traditional name: 4-[2-amino-1-hydroxy(1,2-^1^3C₂)ethyl]phenol
• Synonyms: (+/-)-Octopamine-13C2,15N; (+/-)-p-Octopamaine-13C2,15N; DL-Octopamine-13C2,15N; Epirenor-13C2,15N; NSC 108685-13C2,15N; Norfen-13C2,15N; Octopamine-13C2,15N; Octopamine-13C2,15N; α-(Aminomethyl)-4-hydroxybenzenemethanol-13C2,15N

Database IDs

• PubChem SID: 164231710
• PubChem CID: 45040141

CALCULATED PROPERTIES

• Polarizability: 16.753094 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.644497
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7710192
• LogD (pH = 7.4): -1.5589272
• Log P: -0.3244922
• Molar Refractivity: 42.4748 cm^3

PROPERTIES

Physical Property

• Solubility: Methanol; Tetrahydrofuran
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - O239752

Labelled Octopamine (O239750). A biogenic amine that is the phenol analog of Noradrenaline. It is a neurosecretory product found in several vertebrates and invertebrates. Adrenergic.

REFERENCES

• Pisano, et al.: Biochim. Biophys. Acta., 43, 566 (1960)
• Breen, C.A., et al.: Nature, 303, 716 (1983)