bis([2-hydroxy-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propyl](propan-2-yl)amine); but-2-enedioic acid

• ChemBase ID: 154315
• Molecular Formular: C40H66N2O12
• Molecular Mass: 766.95824
• Monoisotopic Mass: 766.46157556
• SMILES: CC(C)NCC(COc1ccc(cc1)COCCOC(C)C)O.CC(C)NCC(COc1ccc(cc1)COCCOC(C)C)O.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C.OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: VMDFASMUILANOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis([2-hydroxy-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propyl](propan-2-yl)amine); but-2-enedioic acid
• IUPAC Traditional name: bis(bisoprolol); butenedioic acid
• Synonyms: 1-[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol hemifumarate salt; Bisoprolol hemifumarate salt

Database IDs

• CAS Number: 104344-23-2
• MDL Number: MFCD00792743
• PubChem SID: 162248454; 24724414
• PubChem CID: 5281064

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9968284
• LogD (pH = 7.4): -0.0288353
• Log P: 2.1964033
• Molar Refractivity: 92.1535 cm^3
• Polarizability: 36.626534 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: white solid

Safety Information

• RTECS: UB8390000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H31NO4 · .5C4H4O4

DETAILS

Sigma Aldrich - B2185

Biochem/physiol Actions
Cardioselective β1-adrenoceptor antagonist.