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163800-99-5 | Pyrazinium, 3-(methoxycarbonyl)-1-(phenylmethyl)-, bromide (1:1)
CAS No: 163800-99-5 Catalog No: AG001UEL MDL No:
Product Description
Catalog Number:
AG001UEL
Chemical Name:
Pyrazinium, 3-(methoxycarbonyl)-1-(phenylmethyl)-, bromide (1:1)
CAS Number:
163800-99-5
Molecular Formula:
C13H13BrN2O2
Molecular Weight:
309.1585
IUPAC Name:
methyl 4-benzylpyrazin-4-ium-2-carboxylate;bromide
InChI:
InChI=1S/C13H13N2O2.BrH/c1-17-13(16)12-10-15(8-7-14-12)9-11-5-3-2-4-6-11;/h2-8,10H,9H2,1H3;1H/q+1;/p-1
InChI Key:
DNVSRRLWTXXQRL-UHFFFAOYSA-M
SMILES:
COC(=O)c1ncc[n+](c1)Cc1ccccc1.[Br-]
Properties
Complexity:
252
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.016g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.163g/mol
Monoisotopic Mass:
308.016g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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