| CAS Number | 875160-11-5 |
| Catalog Number | AG00GUES |
| Chemical Name | ethyl 3-amino-4-(1H-imidazol-1-yl)benzoate |
| IUPAC Name | ethyl 3-amino-4-imidazol-1-ylbenzoate |
| InChI | InChI=1S/C12H13N3O2/c1-2-17-12(16)9-3-4-11(10(13)7-9)15-6-5-14-8-15/h3-8H,2,13H2,1H3 |
| InChI Key | VSJNPASXNPFKBZ-UHFFFAOYSA-N |
| MDL Number | MFCD06660617 |
| Molecular Formula | C12H13N3O2 |
| Molecular Weight | 231.2505 |
| SMILES | O=C(OCC)C1=CC=C(N2C=CN=C2)C(N)=C1 |
| Synonyms | 875160-11-5,
ethyl 3-amino-4-(1H-imidazol-1-yl)benzoate,
3-Amino-4-imidazol-1-yl-benzoic acid ethyl ester,
AC1MYZ5E,
AC1Q33YB,
CTK6F6242,
ZINC3885565,
MFCD06660617,
AKOS000122102,
ethyl 3-amino-4-imidazol-1-ylbenzoate,
MCULE-6774243116,
NE13405,
EN300-02614,
3-amino-4-imidazol-1-ylbenzoic acid ethyl ester,
AB00745576-01,
J-511616,
Z166605522,
ZINC03885565,
CID3864535,
|
| Complexity | 273 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.255g/mol |
| Monoisotopic Mass | 231.101g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 70.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number