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Ibandronate Impurity 2

CAT: 1299-RM-I021402-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I021402-04Size:100 mg
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CAS Number
128202-57-3
Synonyms
(1-hydroxy-3- (methylamino) propane-1,1-diyl) diphosphonic acid
Molecular Formula
C4H13NO7P2
Molecular Weight
249.1
Target Alternative Name
Ibandronate
Product Name Synonym
(1-hydroxy-3- (methylamino) propane-1,1-diyl) diphosphonic acid

Chemical Information

(1-Hydroxy-3-(methylamino)propane-1,1-diyl)diphosphonic acid
CAS Number128202-57-3
PubChem CID11139509
IUPAC Name[1-hydroxy-3-(methylamino)-1-phosphonopropyl]phosphonic acid
Molecular FormulaC4H13NO7P2
Molecular Weight249.10
XLogP-6.4
Topological Polar Surface Area147
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count14
Formal Charge0
Complexity257
SMILES
CNCCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C4H13NO7P2/c1-5-3-2-4(6,13(7,8)9)14(10,11)12/h5-6H,2-3H2,1H3,(H2,7,8,9)(H2,10,11,12)
InChIKey
APAXCKPITWPINA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (1-Hydroxy-3-(methylamino)propane-1,1-diyl)diphosphonic acid
CAS: 128202-57-3
CID: 11139509
Formula: C4H13NO7P2
MW: 249.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight249.10
XLogP3-6.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass249.01672575
Monoisotopic Mass249.01672575
Topological Polar Surface Area147 Ų
Heavy Atom Count14
Formal Charge0
Complexity257
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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