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138318-43-1 | Pyridinium, 3-(aminocarbonyl)-1-(carboxymethyl)-, bromide (1:1)
CAS No: 138318-43-1 Catalog No: AG0018J4 MDL No:
Product Description
Catalog Number:
AG0018J4
Chemical Name:
Pyridinium, 3-(aminocarbonyl)-1-(carboxymethyl)-, bromide (1:1)
CAS Number:
138318-43-1
Molecular Formula:
C8H9BrN2O3
Molecular Weight:
261.0727
IUPAC Name:
2-(3-carbamoylpyridin-1-ium-1-yl)acetic acid;bromide
InChI:
InChI=1S/C8H8N2O3.BrH/c9-8(13)6-2-1-3-10(4-6)5-7(11)12;/h1-4H,5H2,(H2-,9,11,12,13);1H
InChI Key:
PLYJKRLMBSSKRM-UHFFFAOYSA-N
SMILES:
OC(=O)C[n+]1cccc(c1)C(=O)N.[Br-]
NSC Number:
131333
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.98g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
261.075g/mol
Monoisotopic Mass:
259.98g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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