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

• ChemBase ID: 105398
• Molecular Formular: C34H56N2O12
• Molecular Mass: 684.81464
• Monoisotopic Mass: 684.38332524
• SMILES: COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(C(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(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)
• InChIKey: YGULWPYYGQCFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid; bis({2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}(propan-2-yl)amine)
• IUPAC Traditional name: (.+-.)-tartaric acid; bis(metoprolol)
• Synonyms: METOPROLOL TARTRATE

Database IDs

• CAS Number: 56392-17-7
• EC Number: 260-148-9
• PubChem SID: 162092116
• PubChem CID: 6420057

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

• Melting Point: 120°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UB7450100

DETAILS

MP Biomedicals - 02190018

Crystalline powder
A β-adrenergic compound.