4-(3-aminobutyl)phenol

• ChemBase ID: 159877
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1c(ccc(c1)CCC(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-aminobutyl)phenol
• IUPAC Traditional name: 4-(3-aminobutyl)phenol
• Synonyms: 3-Amino-1-(4-hydroxyphenyl)butane; 4-(4'-Hydroxyphenyl)-2-aminobutane; Racemic 3-Amino-1-(4-hydroxyphenyl)butane; rac 4-(3-Aminobutyl)phenol; 4-(3-aminobutyl)phenol

Database IDs

• CAS Number: 52846-75-0
• MDL Number: MFCD08691144
• PubChem SID: 162254012
• PubChem CID: 9793924

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: 19.76215 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.454

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A602500

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

REFERENCES

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