4-imino-1-(2-phenylphenoxy)-4-(piperidin-1-yl)butan-2-ol hydrochloride

• ChemBase ID: 154156
• Molecular Formular: C21H27ClN2O2
• Molecular Mass: 374.90428
• Monoisotopic Mass: 374.17610579
• SMILES: c1ccc(cc1)c1ccccc1OCC(CC(=N)N1CCCCC1)O.Cl
• Canonical SMILES: OC(CC(=N)N1CCCCC1)COc1ccccc1c1ccccc1.Cl
• InChI: InChI=1S/C21H26N2O2.ClH/c22-21(23-13-7-2-8-14-23)15-18(24)16-25-20-12-6-5-11-19(20)17-9-3-1-4-10-17;/h1,3-6,9-12,18,22,24H,2,7-8,13-16H2;1H
• InChIKey: WWHGFIXWBLHHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-imino-1-(2-phenylphenoxy)-4-(piperidin-1-yl)butan-2-ol hydrochloride
• IUPAC Traditional name: 4-imino-1-(2-phenylphenoxy)-4-(piperidin-1-yl)butan-2-ol hydrochloride
• Synonyms: 1-[Biphenyl-2-yloxy]-4-imino-4-piperidin-1-yl-butan-2-ol hydrochloride; AH 11110

Database IDs

• CAS Number: 179388-65-9
• MDL Number: MFCD03093187
• PubChem SID: 24890774; 162248295
• PubChem CID: 9907616

CALCULATED PROPERTIES

• Acid pKa: 14.28941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7849029
• LogD (pH = 7.4): 0.7898541
• Log P: 3.200298
• Molar Refractivity: 111.0315 cm^3
• Polarizability: 40.322334 Å^3
• Polar Surface Area: 56.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: insoluble; H2O: soluble ~2.5 mg/mL
• Apperance: slightly yellow solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C21H26N2O2 · HCl

DETAILS

Sigma Aldrich - A3477

Biochem/physiol Actions
α1B-adrenoceptor ligand