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MMPI-1154

CAT: 0607-BA8027-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8027-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1382722-47-5
Form
A solid
Molecular Formula
C26H24FN3O3
Molecular Weight
445.49
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

2-(((4-(Benzyloxy)benzyl)(4-fluorobenzyl)amino)methyl)-1H-imidazole-5-carboxylic acid
CAS Number1382722-47-5
PubChem CID68027884
IUPAC Name2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1H-imidazole-5-carboxylic acid
Molecular FormulaC26H24FN3O3
Molecular Weight445.5
XLogP2.1
Topological Polar Surface Area78.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count33
Formal Charge0
Complexity587
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)CN(CC3=CC=C(C=C3)F)CC4=NC=C(N4)C(=O)O
InChI
InChI=1S/C26H24FN3O3/c27-22-10-6-19(7-11-22)15-30(17-25-28-14-24(29-25)26(31)32)16-20-8-12-23(13-9-20)33-18-21-4-2-1-3-5-21/h1-14H,15-18H2,(H,28,29)(H,31,32)
InChIKey
QLTNFRCPUOPISS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(((4-(Benzyloxy)benzyl)(4-fluorobenzyl)amino)methyl)-1H-imidazole-5-carboxylic acid
CAS: 1382722-47-5
CID: 68027884
Formula: C26H24FN3O3
MW: 445.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.5
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass445.18016980
Monoisotopic Mass445.18016980
Topological Polar Surface Area78.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity587
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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