4-[1-hydroxy-2-(methylamino)propyl]phenol

• ChemBase ID: 128776
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: CC(C(c1ccc(cc1)O)O)NC
• Canonical SMILES: CNC(C(c1ccc(cc1)O)O)C
• InChI: InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3
• InChIKey: OXFGTKPPFSCSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-hydroxy-2-(methylamino)propyl]phenol
• IUPAC Traditional name: oxilofrine
• Synonyms: Oxilofrine

Database IDs

• CAS Number: 365-26-4
• PubChem SID: 162223080
• PubChem CID: 9701
• CHEMBL: 30400
• Chemspider ID: 9320
• KEGG ID: D08314
• Unique Ingredient Identifier: F49638UBDR
• Wikipedia Title: Oxilofrine

CALCULATED PROPERTIES

• Acid pKa: 9.19267
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1565952
• LogD (pH = 7.4): -1.0539908
• Log P: 0.2835567
• Molar Refractivity: 51.6682 cm^3
• Polarizability: 20.436266 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled