4-[2-amino-1-hydroxy(2H3)ethyl]phenol hydrochloride

• ChemBase ID: 175801
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: c1c(ccc(c1)C(CN)O)O.Cl
• Canonical SMILES: NCC(c1ccc(cc1)O)O.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-4,8,10-11H,5,9H2;1H
• InChIKey: PUMZXCBVHLCWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-1-hydroxy(^2H₃)ethyl]phenol hydrochloride
• IUPAC Traditional name: 4-[2-amino-1-hydroxy(^2H₃)ethyl]phenol hydrochloride
• Synonyms: α-(Aminomethyl)-4-hydroxybenzenemethanol-d3 Hydrochloride; (+/-)-Octopamine-d3 Hydrochloride; (+/-)-p-Octopamaine-d3 Hydrochloride; DL-Octopamine-d3 Hydrochloride; Epirenor-d3; NSC 108685-d3; Norfen-d3; Octopamine-d3 Hydrochloride; rac Octopamine-d3 Hydrochloride

Database IDs

• CAS Number: 1219803-62-9
• PubChem SID: 164231711
• PubChem CID: 71751289

CALCULATED PROPERTIES

• 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
• Polarizability: 16.754372 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O239753

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)