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4672-30-4,MFCD00485102
Catalog No.:AA003HSP
4672-30-4 | (2-Phenylethyl)phosphonic acid
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200mg
98.0%
2 weeks  
$210.00   $147.00
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Technical Information
Catalog Number:
AA003HSP
Chemical Name:
(2-Phenylethyl)phosphonic acid
CAS Number:
4672-30-4
Molecular Formula:
C8H11O3P
Molecular Weight:
186.1449
MDL Number:
MFCD00485102
IUPAC Name:
2-phenylethylphosphonic acid
InChI:
InChI=1S/C8H11O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)
InChI Key:
BFDYSJCMAFSRDH-UHFFFAOYSA-N
SMILES:
OP(=O)(CCc1ccccc1)O
EC Number:
225-120-2
NSC Number:
140288
Properties
Computed Properties
 
Complexity:
169  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.045g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
186.147g/mol
Monoisotopic Mass:
186.045g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4  

Synonyms
 
phenethylphosphonic acid 
4672-30-4 
CHEMBL1801643 
CTK4I9536 
DTXSID80196930 
ZINC1725600 
BBL102570 
FCH841540 
MFCD00485102 
NSC140288 
SBB057482 
STL556373 
(2-Phenylethyl)phosphonic acid 
AKOS006274488 
Phosphonic acid, P-(2-phenylethyl)- 
ACM4672304 
MCULE-6257929637 
NSC-140288 
TRA0127837 
FS001504 
FT-0688265 
P2122 
ST51003160 
2-phenylethylphosphonic acid 
2-Phenethyl-phosphonic acid 
C8-H11-O3-P 
CID78404 
Phenethyl-phosphonic acid 
Phosphonic acid,(2-phenylethyl)- (9CI) 
EINECS 225-120-2 
AC1L2V5P 
Oprea1_074215 
SCHEMBL1101314 
Literature

Title: Inhibition of 1-deoxy-D-xylulose-5-phosphate reductoisomerase by lipophilic phosphonates: SAR, QSAR, and crystallographic studies.

Journal: Journal of medicinal chemistry 20110714

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