4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol

• ChemBase ID: 129227
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: OC(c1ccc(O)cc1)CNC(C)CCc1ccc(O)cc1
• Canonical SMILES: CC(NCC(c1ccc(cc1)O)O)CCc1ccc(cc1)O
• InChI: InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3
• InChIKey: YJQZYXCXBBCEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol
• IUPAC Traditional name: 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol
• Synonyms: Ractopamine

Database IDs

• CAS Number: 97825-25-7
• PubChem SID: 162223524
• PubChem CID: 56052
• CHEMBL: 509336
• Chemspider ID: 50604
• MeSH Name: Ractopamine
• Wikipedia Title: Ractopamine

CALCULATED PROPERTIES

• Acid pKa: 9.194441
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.031192234
• LogD (pH = 7.4): 0.88175666
• Log P: 2.2040715
• Molar Refractivity: 87.6177 cm^3
• Polarizability: 34.245678 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 4100 mg/L in water