2-(4,8-dioxo-1,3-dioxa-6-aza-2-strontacyclooctan-6-yl)-5,9-dioxo-4H,5H,9H-thieno[2,3-e]1,3-dioxa-2-strontacyclooctane-3-carbonitrile

• ChemBase ID: 73295
• Molecular Formular: C12H6N2O8SSr2
• Molecular Mass: 513.48964
• Monoisotopic Mass: 513.79571016
• SMILES: c1(N2CC(=O)O[Sr]OC(=O)C2)c(c2c(s1)C(=O)O[Sr]OC(=O)C2)C#N
• Canonical SMILES: N#Cc1c(sc2c1CC(=O)O[Sr]OC2=O)N1CC(=O)O[Sr]OC(=O)C1
• InChI: InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;/q;2*+2/p-4
• InChIKey: XXUZFRDUEGQHOV-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,8-dioxo-1,3-dioxa-6-aza-2-strontacyclooctan-6-yl)-5,9-dioxo-4H,5H,9H-thieno[2,3-e]1,3-dioxa-2-strontacyclooctane-3-carbonitrile
• IUPAC Traditional name: 2-(4,8-dioxo-1,3-dioxa-6-aza-2-strontacyclooctan-6-yl)-5,9-dioxo-4H-thieno[2,3-e]1,3-dioxa-2-strontacyclooctane-3-carbonitrile
• Synonyms: Protelos; Strontium ranelate

Database IDs

• CAS Number: 135459-87-9
• PubChem SID: 162038215
• PubChem CID: 46782942

CALCULATED PROPERTIES

• Acid pKa: 14.7986355
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.0517
• LogD (pH = 7.4): -0.05170002
• Log P: -0.0517
• Molar Refractivity: 69.2806 cm^3
• Polarizability: 35.414314 Å^3
• Polar Surface Area: 132.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Strontium salt

DETAILS

Selleck Chemicals - S2050

Biological Activity: