distrontium(2+) ion 5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate

• ChemBase ID: 177886
• Molecular Formular: C12H6N2O8SSr2
• Molecular Mass: 513.48964
• Monoisotopic Mass: 513.79571016
• SMILES: c1(c(c(sc1C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])C#N)CC(=O)[O-].[Sr+2].[Sr+2]
• Canonical SMILES: N#Cc1c(sc(c1CC(=O)[O-])C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Sr+2].[Sr+2]
• 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: distrontium(2+) ion 5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate
• IUPAC Traditional name: distrontium(2+) ion 5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate
• Synonyms: 5-[Bis(carboxymethyl)amino]-2-carboxy-4-cyano-3-thiopheneacetic Acid Strontium Salt; Distrontium Renelate; Protelos; Protos; S 12911; S 12911-2; Raneic acid, strontium salt; Strontium Ranelate; Strontium 2,2'-((5-carboxylato-4-(carboxylatomethyl)-3-cyanothiophen-2-yl)azanediyl)diacetate

Database IDs

• CAS Number: 135459-87-9
• MDL Number: MFCD09038742
• PubChem SID: 164233796
• PubChem CID: 6918182

CALCULATED PROPERTIES

• Acid pKa: 1.6335572
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -10.073735
• LogD (pH = 7.4): -13.106741
• Log P: 0.26756102
• Molar Refractivity: 116.3394 cm^3
• Polarizability: 27.023872 Å^3
• Polar Surface Area: 187.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Solid
• Melting Point: >310°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - S687700

Bone metabolism modulator; inhibits bone resorption while maintaining bone formation. Antiosteoporotic.

REFERENCES

• Buehler, J., et al.: Bone, 29, 176 (2001)
• Henrotin, Y., et al.: J. Bone Miner. Res.,16, 299 (2001)
• Meunier, P.J., et al.: N. Engl. J. Med., 350, 459 (2001)