2,3-dihydroxybutanedioic acid; bis(4-[1-hydroxy-2-(methylamino)ethyl]phenol)

• ChemBase ID: 108742
• Molecular Formular: C22H32N2O10
• Molecular Mass: 484.49688
• Monoisotopic Mass: 484.20569523
• SMILES: CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.OC(C(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(C(C(=O)O)O)C(=O)O.CNCC(c1ccc(cc1)O)O.CNCC(c1ccc(cc1)O)O
• InChI: InChI=1S/2C9H13NO2.C4H6O6/c2*1-10-6-9(12)7-2-4-8(11)5-3-7;5-1(3(7)8)2(6)4(9)10/h2*2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: KZZBAIXGUQOHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid; bis(4-[1-hydroxy-2-(methylamino)ethyl]phenol)
• IUPAC Traditional name: (.+-.)-tartaric acid; bis(synephrine)
• Synonyms: p-HYDROXYPHENYLMETHYLAMINOETHANOL TARTRATE

Database IDs

• PubChem SID: 162106188
• PubChem CID: 44135848

CALCULATED PROPERTIES

• Acid pKa: 9.755471
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5592577
• LogD (pH = 7.4): -1.3917326
• Log P: -0.0709516
• Molar Refractivity: 47.2494 cm^3
• Polarizability: 18.594215 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208565

MP Biomedicals Rare Chemical collection