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Ibandronate Impurity 8

CAT: 1299-RM-I021408-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I021408-02Size:25 mg
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CAS Number
1346601-22-6
Synonyms
(1-hydroxy-3- (isopentyl (methyl) amino) propane-1,1-diyl) diphosphonic acid
Molecular Formula
C9H23NO7P2
Molecular Weight
319.23
Target Alternative Name
Ibandronate
Product Name Synonym
(1-hydroxy-3- (isopentyl (methyl) amino) propane-1,1-diyl) diphosphonic acid

Chemical Information

Ibandronate Impurity 8
CAS Number1346601-22-6
PubChem CID71749148
IUPAC Name[1-hydroxy-3-[methyl(3-methylbutyl)amino]-1-phosphonopropyl]phosphonic acid
Molecular FormulaC9H23NO7P2
Molecular Weight319.23
XLogP-4.2
Topological Polar Surface Area139
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count19
Formal Charge0
Complexity353
SMILES
CC(C)CCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H23NO7P2/c1-8(2)4-6-10(3)7-5-9(11,18(12,13)14)19(15,16)17/h8,11H,4-7H2,1-3H3,(H2,12,13,14)(H2,15,16,17)
InChIKey
MLRSIOJLRIYILW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ibandronate Impurity 8
CAS: 1346601-22-6
CID: 71749148
Formula: C9H23NO7P2
MW: 319.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.23
XLogP3-4.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass319.09497607
Monoisotopic Mass319.09497607
Topological Polar Surface Area139 Ų
Heavy Atom Count19
Formal Charge0
Complexity353
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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