(2R,3R)-2,3-dihydroxybutanedioic acid; bis({2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}(propan-2-yl)amine)

• ChemBase ID: 73290
• Molecular Formular: C34H56N2O12
• Molecular Mass: 684.81464
• Monoisotopic Mass: 684.38332524
• SMILES: c1c(ccc(c1)OCC(CNC(C)C)O)CCOC.[C@H](C(=O)O)([C@H](C(=O)O)O)O.c1c(ccc(c1)OCC(CNC(C)C)O)CCOC
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.COCCc1ccc(cc1)OCC(CNC(C)C)O.COCCc1ccc(cc1)OCC(CNC(C)C)O
• InChI: InChI=1S/2C15H25NO3.C4H6O6/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-1(3(7)8)2(6)4(9)10/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
• InChIKey: YGULWPYYGQCFMP-CEAXSRTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid; bis({2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}(propan-2-yl)amine)
• IUPAC Traditional name: L-tartaric acid; bis(metoprolol); L(+)-tartaric acid; bis(metoprolol)
• Synonyms: Metoprolol tartrate; (±)1-(Isopropylamino)-3-[p-(β-methoxyethyl)phenoxy]-2-propanol (+)-tartrate salt; Lopressor; (±)-Metoprolol (+)-tartrate salt

Database IDs

• CAS Number: 392-17-7; 56392-17-7
• EC Number: 260-148-9
• MDL Number: MFCD00056257
• PubChem SID: 162038210; 24278556
• PubChem CID: 441308

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4345746
• LogD (pH = 7.4): -0.46658155
• Log P: 1.7586571
• Molar Refractivity: 76.6976 cm^3
• Polarizability: 30.335455 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL
• Apperance: white to off-white powder

Safety Information

• Storage Condition: -20°C
• RTECS: UB7450100
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Target: adrenergic receptor
• Gene Information: human ... ADRB1(153)

Product Information

• Purity: ≥98% (titration)
• Salt Data: tartrate
• Pharmacopeia Traceability: traceable to BP 540; traceable to PhEur M1830000; traceable to USP 1441301
• Linear Formula: (C15H25NO3)2 · C4H6O6

DETAILS

Selleck Chemicals - S1856

Biological Activity:

Sigma Aldrich - M5391

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Biochem/physiol Actions
β1-adrenoceptor antagonist.
Other Notes
Shelf-life of the powder is at least 4 years.