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113942-59-9 | 1H-Imidazole-4-carboxylic acid, 5-amino-, phenylmethyl ester
CAS No: 113942-59-9 Catalog No: AG000A4F MDL No:
Product Description
Catalog Number:
AG000A4F
Chemical Name:
1H-Imidazole-4-carboxylic acid, 5-amino-, phenylmethyl ester
CAS Number:
113942-59-9
Molecular Formula:
C11H11N3O2
Molecular Weight:
217.2239
IUPAC Name:
benzyl 4-amino-1H-imidazole-5-carboxylate
InChI:
InChI=1S/C11H11N3O2/c12-10-9(13-7-14-10)11(15)16-6-8-4-2-1-3-5-8/h1-5,7H,6,12H2,(H,13,14)
InChI Key:
XGVGTUYAASUNQT-UHFFFAOYSA-N
SMILES:
O=C(c1nc[nH]c1N)OCc1ccccc1
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.085g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
217.228g/mol
Monoisotopic Mass:
217.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
81A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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