Home Nitriles Benzonitrile,2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, monobenzoate

Benzonitrile,2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, monobenzoate

CAS No.:
850649-62-6
Catalog Number:
AG00IDIX
Molecular Formula:
C25H27N5O4
Molecular Weight:
461.5130
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%(HPLC)
In Stock USA
United States
$50
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25mg
98%(HPLC)
In Stock USA
United States
$110
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100mg
98%(HPLC)
In Stock USA
United States
$207
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250mg
98%(HPLC)
In Stock USA
United States
$325
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1g
98%(HPLC)
In Stock USA
United States
$644
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Product Description
Catalog Number:
AG00IDIX
Chemical Name:
Benzonitrile,2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, monobenzoate
CAS Number:
850649-62-6
Molecular Formula:
C25H27N5O4
Molecular Weight:
461.5130
MDL Number:
MFCD09833195
IUPAC Name:
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;benzoic acid
InChI:
InChI=1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1
InChI Key:
KEJICOXJTRHYAK-XFULWGLBSA-N
SMILES:
OC(=O)c1ccccc1.N#Cc1ccccc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)N
UNII:
EEN99869SC
Properties
Complexity:
726  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
461.206g/mol
Formal Charge:
0
Heavy Atom Count:
34  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
461.522g/mol
Monoisotopic Mass:
461.206g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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Properties