disodium hydrogen {[(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methyl}phosphonate

• ChemBase ID: 178651
• Molecular Formular: C7H7ClNa2O6P2S
• Molecular Mass: 362.571942
• Monoisotopic Mass: 361.89224845
• SMILES: P(=O)(C(P(=O)(O)[O-])Sc1ccc(cc1)Cl)(O)[O-].[Na+].[Na+]
• Canonical SMILES: Clc1ccc(cc1)SC(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C7H9ClO6P2S.2Na/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14;;/h1-4,7H,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2
• InChIKey: SKUHWSDHMJMHIW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrogen {[(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methyl}phosphonate
• IUPAC Traditional name: disodium hydrogen [(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methylphosphonate
• Synonyms: [[(4-Chlorophenyl)thio]methylene]biphosphonic Acid Disodium Salt; Disodium Tiludronate; SR 41319B; SR 41319G; Skelid; Tiludronate Disodium; Tiludronic Acid Disodium Salt

Database IDs

• CAS Number: 149845-07-8
• PubChem SID: 164234561
• PubChem CID: 60936

CALCULATED PROPERTIES

• Acid pKa: 1.0278608
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2755527
• LogD (pH = 7.4): -3.4726906
• Log P: 1.3220819
• Molar Refractivity: 62.8637 cm^3
• Polarizability: 25.631977 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Fine White to Off-White Crystalline Powder
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T441250

A biphosphonate bone resorption inhibitor.

REFERENCES

• Fraser, W.D., et al.: Postgrad. Med. J., 73, 496 (1997)