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Fadolmidine Methyl Ester

CAT: 0572-TRC-F101045-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F101045-100MGSize:100 mg
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CAS Number
189353-92-2
Synonyms
4-[(2,3-Dihydro-6-methoxy-1H-inden-1-yl)methyl]-1H-imidazole; 5-[(2,3-Dihydro-6-methoxy-1H-inden-1-yl)methyl]-1H-imidazole
Hazard Statement
No Data Available
Smiles
COc1ccc2CCC(Cc3cnc[nH]3)c2c1
Molecular Formula
C14H16N2O
Molecular Weight
228.29
Shipping Conditions
Room Temperature

Chemical Information

Fadolmidine Methyl Ester
CAS Number189353-92-2
PubChem CID18379909
IUPAC Name5-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]-1H-imidazole
Molecular FormulaC14H16N2O
Molecular Weight228.29
XLogP2.7
Topological Polar Surface Area37.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity259
SMILES
COC1=CC2=C(CCC2CC3=CN=CN3)C=C1
InChI
InChI=1S/C14H16N2O/c1-17-13-5-4-10-2-3-11(14(10)7-13)6-12-8-15-9-16-12/h4-5,7-9,11H,2-3,6H2,1H3,(H,15,16)
InChIKey
GDCKWMLPTVCZGU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fadolmidine Methyl Ester
CAS: 189353-92-2
CID: 18379909
Formula: C14H16N2O
MW: 228.29
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight228.29
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass228.126263138
Monoisotopic Mass228.126263138
Topological Polar Surface Area37.9 Ų
Heavy Atom Count17
Formal Charge0
Complexity259
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes