| CAS Number | 123986-65-2 |
| Catalog Number | AG019KGG |
| Chemical Name | Methyl 3-amino-4-(pyrrolidin-1-yl)benzoate |
| IUPAC Name | methyl 3-amino-4-pyrrolidin-1-ylbenzoate |
| InChI | InChI=1S/C12H16N2O2/c1-16-12(15)9-4-5-11(10(13)8-9)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3 |
| InChI Key | YUNBFGSIPUOKRU-UHFFFAOYSA-N |
| MDL Number | MFCD09040427 |
| Molecular Formula | C12H16N2O2 |
| Molecular Weight | 220.2676 |
| SMILES | COC(C1=CC(N)=C(N2CCCC2)C=C1)=O |
| Synonyms | methyl 3-amino-4-(pyrrolidin-1-yl)benzoate,
123986-65-2,
methyl 3-amino-4-pyrrolidin-1-ylbenzoate,
SCHEMBL7432215,
CTK6I9746,
YUNBFGSIPUOKRU-UHFFFAOYSA-N,
AC1Q4312,
ZINC8726048,
BBL011851,
MFCD09040427,
STK946230,
AKOS005642521,
MCULE-3189003423,
NE27630,
DA-19002,
methyl 3-amino-4-(1-pyrrolidinyl)benzoate,
FT-0704340,
EN300-26843,
Z235362539,
C12H16N2O2,
|
| Complexity | 251 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.272g/mol |
| Monoisotopic Mass | 220.121g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number