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Ibandronate Sodium Salt

CAT: 0572-TRC-I120005-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I120005-10MGSize:10 mg
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CAS Number
138844-81-2
Synonyms
Phosphonic acid, P,P'-[1-hydroxy-3-(methylpentylamino)propylidene]bis-, sodium salt (1:1) (ACI); Phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-, monosodium salt (9CI); BM 21.0955; BM 21.0955Na; Bondronat; Bondronate; Boniva; Bonviva; Ibandronate sodium; P,P'-[1-Hydroxy-3-(methylpentylamino)propylidene]bisphosphonic acid monosodium salt; BM 21.0955; BM 21.0955Na; Bondronat; Bondronate; Boniva; Bonviva; Ibandronate Sodium; [1-Hydroxy-3-(methylpentylamino)propylidene]bisphosphonic Acid Sodium Salt;
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[Na+].CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-]
Molecular Formula
C9 H22 N O7 P2 . Na
Molecular Weight
341.211
InChI
InChI=1S/C9H23NO7P2.Na/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);/q;+1/p-1
Additionnal Information
IUPAC name: sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphono-propyl]phosphinate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ibandronate Sodium Anhydrous

See also: Ibandronate Sodium (annotation moved to); Ibandronate (annotation moved to).

CAS Number138844-81-2
PubChem CID23670359
IUPAC Namesodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
Molecular FormulaC9H22NNaO7P2
Molecular Weight341.21
Topological Polar Surface Area141
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count20
Formal Charge0
Complexity377
SMILES
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
InChI
InChI=1S/C9H23NO7P2.Na/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);/q;+1/p-1
InChIKey
LXLBEOAZMZAZND-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Ibandronate Sodium Anhydrous
CAS: 138844-81-2
CID: 23670359
Formula: C9H22NNaO7P2
MW: 341.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.21
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass341.07692032
Monoisotopic Mass341.07692032
Topological Polar Surface Area141 Ų
Heavy Atom Count20
Formal Charge0
Complexity377
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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