4-[3-amino(2,2,3,4,4,4-2H6)butyl]phenol

• ChemBase ID: 159878
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1cc(ccc1CCC(N)C)O
• Canonical SMILES: CC(CCc1ccc(cc1)O)N
• InChI: InChI=1S/C10H15NO/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,12H,2-3,11H2,1H3
• InChIKey: WNTVTQIJPAFZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-amino(2,2,3,4,4,4-^2H₆)butyl]phenol
• IUPAC Traditional name: 4-[3-amino(2,2,3,4,4,4-^2H₆)butyl]phenol
• Synonyms: 3-Amino-1-(4-hydroxyphenyl)butane-d6; 4-(4'-Hydroxyphenyl)-2-aminobutane-d6; Racemic 3-Amino-1-(4-hydroxyphenyl)butane-d6; rac 4-(3-Aminobutyl)phenol-d6

Database IDs

• CAS Number: 1189890-45-6
• PubChem SID: 162254013
• PubChem CID: 46780217

CALCULATED PROPERTIES

• Acid pKa: 10.587036
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0792677
• LogD (pH = 7.4): -0.67561626
• Log P: 1.3528382
• Molar Refractivity: 50.2871 cm^3
• Polarizability: 19.762856 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A602502

A labelled metabolite of the antihypertensive agent, Labetalol (L096500). Ractopamine impurity.

REFERENCES

• Gal, J., et al.: Res. Comm. Chem. Pathol. Pharmacol., 62, 3 (1988)