4-{1-hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol

• ChemBase ID: 130373
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: O(c1ccccc1)CC(NC(C)C(O)c1ccc(O)cc1)C
• Canonical SMILES: CC(NC(C(c1ccc(cc1)O)O)C)COc1ccccc1
• InChI: InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
• InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol
• IUPAC Traditional name: isoxsuprine
• Synonyms: Vasodilian; Duvadilan; Isoxsuprine

Database IDs

• CAS Number: 395-28-8
• PubChem SID: 162224652
• PubChem CID: 3783
• ATC CODE: C04AA01
• CHEMBL: 1197051
• Chemspider ID: 3651
• KEGG ID: D08092
• MeSH Name: Isoxsuprine
• Wikipedia Title: Isoxsuprine

CALCULATED PROPERTIES

• Acid pKa: 9.651483
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.027648319
• LogD (pH = 7.4): 1.3150162
• Log P: 2.5646005
• Molar Refractivity: 86.6392 cm^3
• Polarizability: 34.3981 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true