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Ibandronic acid

CAT: 0013-GTR19163595-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19163595-02Size:500 mg
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Description
Ibandronic acid is a highly potent nitrogen-containing bisphosphonate used for the treatment of osteoporosis.
CAS Number
114084-78-5
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO: 10 mM
Smiles
CCCCCN (C) CCC (O) (P (O) (O) =O) P (O) (O) =O
Molecular Formula
C9H23NO7P2
Molecular Weight
319.23
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Ibandronate

Ibandronate, or BM 21.0955, is a third generation, nitrogen containing bisphosphonate similar to [zoledronic acid], [minodronic acid], and [risedronic acid]. It is used to prevent and treat postmenopausal osteoporosis. Ibandronate was first described in the literature in 1993 as a treatment for bone loss in dogs. Ibandronate was granted FDA approval on 16 May 2003.

CAS Number114084-78-5
PubChem CID60852
IUPAC Name[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
Molecular FormulaC9H23NO7P2
Molecular Weight319.23
XLogP-4.1
Topological Polar Surface Area139
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count19
Formal Charge0
Complexity342
SMILES
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKey
MPBVHIBUJCELCL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ibandronate
CAS: 114084-78-5
CID: 60852
Formula: C9H23NO7P2
MW: 319.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.23
XLogP3-4.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass319.09497607
Monoisotopic Mass319.09497607
Topological Polar Surface Area139 Ų
Heavy Atom Count19
Formal Charge0
Complexity342
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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