5,6-dihydroxy-1,3-dioxa-2-plumbacycloheptane-4,7-dione

• ChemBase ID: 130983
• Molecular Formular: C4H4O6Pb
• Molecular Mass: 355.27096
• Monoisotopic Mass: 355.97743985
• SMILES: C1(C(C(=O)O[Pb]OC1=O)O)O
• Canonical SMILES: OC1C(=O)O[Pb]OC(=O)C1O
• InChI: InChI=1S/C4H6O6.Pb/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2
• InChIKey: AYPZCTCULRIASE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-1,3-dioxa-2-plumbacycloheptane-4,7-dione
• IUPAC Traditional name: 5,6-dihydroxy-1,3-dioxa-2-plumbacycloheptane-4,7-dione
• Synonyms: L(+)Tartaric acid lead(II) salt; L-2,3-Dihydroxybutanedioic acid lead(II) salt; Lead(II) tartrate

Database IDs

• CAS Number: 815-84-9
• EC Number: 212-426-6
• MDL Number: MFCD00043282
• Beilstein Number: 6120250
• PubChem SID: 162225261
• PubChem CID: 16684891

CALCULATED PROPERTIES

• Acid pKa: 11.23973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5824008
• LogD (pH = 7.4): -1.5824628
• Log P: -1.5824
• Molar Refractivity: 24.3582 cm^3
• Polarizability: 18.685532 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: OG4800000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 61-20/22-33-50/53-62
• Safety Statements: 53.1-45-60-61
• RID/ADR: UN 3077 9/PG 3