Bimatoprost Impurity 46

CAT: 1299-RM-B131646-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-B131646-01Size:10 mg

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CAS Number

144358-71-4

Synonyms

Dimethyl (3-oxo-5-phenylpentan-2-yl) phosphonate

Molecular Formula

C13H19O4P

Molecular Weight

270.26

Target Alternative Name

Bimatoprost

Chemical Information

Dimethyl (3-oxo-5-phenylpentan-2-YL)phosphonate

CAS Number	144358-71-4
PubChem CID	19934016
IUPAC Name	4-dimethoxyphosphoryl-1-phenylpentan-3-one
Molecular Formula	C13H19O4P
Molecular Weight	270.26
XLogP	1.5
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	18
Formal Charge	0
Complexity	302

SMILES

CC(C(=O)CCC1=CC=CC=C1)P(=O)(OC)OC

InChI

InChI=1S/C13H19O4P/c1-11(18(15,16-2)17-3)13(14)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3

InChIKey

RSQJHWWXQQRDEM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 144358-71-4

CID: 19934016

Formula: C13H19O4P

MW: 270.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	270.26
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	270.10209608
Monoisotopic Mass	270.10209608
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	302
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes