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Alendronate Impurity 2

CAT: 1596-AR-A05895-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A05895-02Size:25 Units
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CAS Number
2763925-95-5
Molecular Formula
C19H23NO9P2
Molecular Weight
471.34
API Name
Alendronic acid

Chemical Information

[4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
CAS Number2763925-95-5
PubChem CID165989071
IUPAC Name[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
Molecular FormulaC19H23NO9P2
Molecular Weight471.3
XLogP-0.5
Topological Polar Surface Area174
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity692
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C19H23NO9P2/c21-18(20-11-5-10-19(22,30(23,24)25)31(26,27)28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17,22H,5,10-12H2,(H,20,21)(H2,23,24,25)(H2,26,27,28)
InChIKey
ZCOFYEOEYAJSMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
CAS: 2763925-95-5
CID: 165989071
Formula: C19H23NO9P2
MW: 471.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.3
XLogP3-0.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass471.08480531
Monoisotopic Mass471.08480531
Topological Polar Surface Area174 Ų
Heavy Atom Count31
Formal Charge0
Complexity692
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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