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Ibandronate Impurity 40

CAT: 1299-RM-I021440-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I021440-02Size:25 mg
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CAS Number
40870-84-6
Synonyms
Methyl 3- (pentylamino) propanoate
Molecular Formula
C9H19NO2
Molecular Weight
173.26
Target Alternative Name
Ibandronate
Product Name Synonym
Methyl 3- (pentylamino) propanoate

Chemical Information

Methyl 3-(pentylamino)propanoate
CAS Number40870-84-6
PubChem CID43087260
IUPAC Namemethyl 3-(pentylamino)propanoate
Molecular FormulaC9H19NO2
Molecular Weight173.25
XLogP1.4
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count12
Formal Charge0
Complexity115
SMILES
CCCCCNCCC(=O)OC
InChI
InChI=1S/C9H19NO2/c1-3-4-5-7-10-8-6-9(11)12-2/h10H,3-8H2,1-2H3
InChIKey
MGEWGNXYSMCYPH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 3-(pentylamino)propanoate
CAS: 40870-84-6
CID: 43087260
Formula: C9H19NO2
MW: 173.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight173.25
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass173.141578849
Monoisotopic Mass173.141578849
Topological Polar Surface Area38.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity115
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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