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116401-54-8 | 1H-Imidazole-4-carboxylic acid, 5-amino-, methyl ester, hydrochloride (1:1)
CAS No: 116401-54-8 Catalog No: AG000CEB MDL No:
Product Description
Catalog Number:
AG000CEB
Chemical Name:
1H-Imidazole-4-carboxylic acid, 5-amino-, methyl ester, hydrochloride (1:1)
CAS Number:
116401-54-8
Molecular Formula:
C5H8ClN3O2
Molecular Weight:
177.5889
IUPAC Name:
methyl 4-amino-1H-imidazole-5-carboxylate;hydrochloride
InChI:
InChI=1S/C5H7N3O2.ClH/c1-10-5(9)3-4(6)8-2-7-3;/h2H,6H2,1H3,(H,7,8);1H
InChI Key:
UKCFJLABBRWGEP-UHFFFAOYSA-N
SMILES:
COC(=O)c1nc[nH]c1N.Cl
Properties
Complexity:
139
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.031g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
177.588g/mol
Monoisotopic Mass:
177.031g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
81A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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