2,3-dihydroxybutanedioic acid; 3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione

• ChemBase ID: 103943
• Molecular Formular: C17H22N2O8
• Molecular Mass: 382.36518
• Monoisotopic Mass: 382.13761567
• SMILES: CCC1(CCC(=O)NC1=O)c1ccc(N)cc1.OC(C(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(C(C(=O)O)O)C(=O)O.CCC1(CCC(=O)NC1=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H16N2O2.C4H6O6/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9;5-1(3(7)8)2(6)4(9)10/h3-6H,2,7-8,14H2,1H3,(H,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: DQUXPVVSVXIQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid; 3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione
• IUPAC Traditional name: (.+-.)-tartaric acid; aminoglutethimide
• Synonyms: R(+)-p-AMINOGLUTETHIMIDE TARTRATE

Database IDs

• CAS Number: 57344-88-4
• PubChem SID: 162090747
• PubChem CID: 16218846

CALCULATED PROPERTIES

• Acid pKa: 11.691995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2744231
• LogD (pH = 7.4): 1.2991968
• Log P: 1.2995443
• Molar Refractivity: 65.3543 cm^3
• Polarizability: 24.911802 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02153643

An active enantiomer of p-aminoglutethimide.