(2R,3R)-2,3-dihydroxybutanedioic acid; bis(4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol)

• ChemBase ID: 313016
• Molecular Formular: C46H60N2O10
• Molecular Mass: 800.976
• Monoisotopic Mass: 800.42479613
• SMILES: c1(ccc(cc1)C(C(N1CCC(CC1)Cc1ccccc1)C)O)O.c1(ccc(cc1)C(C(N1CCC(CC1)Cc1ccccc1)C)O)O.C(=O)([C@@H]([C@H](C(=O)O)O)O)O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.Oc1ccc(cc1)C(C(N1CCC(CC1)Cc1ccccc1)C)O.Oc1ccc(cc1)C(C(N1CCC(CC1)Cc1ccccc1)C)O
• InChI: InChI=1S/2C21H27NO2.C4H6O6/c2*1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;5-1(3(7)8)2(6)4(9)10/h2*2-10,16,18,21,23-24H,11-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
• InChIKey: DMPRDSPPYMZQBT-CEAXSRTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid; bis(4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol)
• IUPAC Traditional name: L(+)-tartaric acid; bis(ifenprodil)
• Synonyms: Ifenprodil Tartrate

Database IDs

• CAS Number: 23210-58-4

CALCULATED PROPERTIES

• Acid pKa: 9.66631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82022184
• LogD (pH = 7.4): 2.3004246
• Log P: 3.5710015
• Molar Refractivity: 98.3495 cm^3
• Polarizability: 38.463696 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Tartrate