| CAS Number | 93983-56-3 |
| Catalog Number | AG00IHWB(AGN-PC-0W3MQL) |
| Chemical Name | H-His(bzl)-ome 2hcl |
| IUPAC Name | methyl (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoate;dihydrochloride |
| InChI | InChI=1S/C14H17N3O2.2ClH/c1-19-14(18)13(15)7-12-9-17(10-16-12)8-11-5-3-2-4-6-11;;/h2-6,9-10,13H,7-8,15H2,1H3;2*1H/t13-;;/m0../s1 |
| InChI Key | ACAJLNMXSIOPSZ-GXKRWWSZSA-N |
| MDL Number | MFCD00237097 |
| Molecular Formula | C14H19Cl2N3O2 |
| Molecular Weight | 332.2256 |
| SMILES | COC(=O)[C@H](CC1=CN(C=N1)CC2=CC=CC=C2)N.Cl.Cl |
| Synonyms | H-HIS(BZL)-OME 2HCL,
93983-56-3,
SCHEMBL6527838,
KM5419,
MFCD00237097,
H-His(Bzl)-OMe dihydrochloride, AldrichCPR,
Methyl 1-(phenylmethyl)-L-histidinate dihydrochloride,
methyl 2-amino-3-(1-benzylimidazol-4-yl)propanoate,hydrochloride,
|
| Complexity | 292 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 331.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 332.225g/mol |
| Monoisotopic Mass | 331.085g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 70.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number