| CAS Number | 60169-40-6 |
| Catalog Number | AG00IANP(AGN-PC-0WG3Q4) |
| Chemical Name | Methyl 4-(benzylamino)butanoate hydrochloride |
| IUPAC Name | methyl 4-(benzylamino)butanoate;hydrochloride |
| InChI | InChI=1S/C12H17NO2.ClH/c1-15-12(14)8-5-9-13-10-11-6-3-2-4-7-11;/h2-4,6-7,13H,5,8-10H2,1H3;1H |
| InChI Key | KRNXSUDEQGNMTL-UHFFFAOYSA-N |
| MDL Number | MFCD22392200 |
| Molecular Formula | C12H18ClNO2 |
| Molecular Weight | 243.7298 |
| SMILES | Cl.COC(CCCNCC1=CC=CC=C1)=O |
| Synonyms | methyl 4-(benzylamino)butanoate hydrochloride,
60169-40-6,
Methyl 4-(benzylamino)butanoate HCl,
MFCD22392200,
AKOS027255345,
MCULE-3339695532,
NE20058,
Z1459947037,
|
| Complexity | 177 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 243.103g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.731g/mol |
| Monoisotopic Mass | 243.103g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 38.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number