2,3-dihydroxybutanedioic acid; 5-(morpholin-4-ylmethyl)-3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one

• ChemBase ID: 133468
• Molecular Formular: C17H22N4O12
• Molecular Mass: 474.37618
• Monoisotopic Mass: 474.12342216
• SMILES: c1cc(oc1/C=N/N1CC(OC1=O)CN1CCOCC1)[N+](=O)[O-].C(C(C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(C(C(=O)O)O)C(=O)O.O=C1OC(CN1/N=C/c1ccc(o1)[N+](=O)[O-])CN1CCOCC1
• InChI: InChI=1S/C13H16N4O6.C4H6O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15;5-1(3(7)8)2(6)4(9)10/h1-2,7,11H,3-6,8-9H2;1-2,5-6H,(H,7,8)(H,9,10)/b14-7+
• InChIKey: NUQMJOZPYRELIB-FJUODKGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid; 5-(morpholin-4-ylmethyl)-3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (.+-.)-tartaric acid; furaltadone
• Synonyms: Furaltadone (+)-tartrate salt; 5-(4-吗啉基甲基)-3-(5-硝基-2-呋喃亚基氨基)-2-噁唑啉酮; 呋喃它酮 (+)-酒石酸盐

Database IDs

• CAS Number: 14343-71-6
• EC Number: 238-293-4
• MDL Number: MFCD00058306
• PubChem SID: 162227745
• PubChem CID: 71308674

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.07939776
• LogD (pH = 7.4): 0.7112395
• Log P: 0.72983557
• Molar Refractivity: 77.849 cm^3
• Polarizability: 29.283985 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-40
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C