| CAS Number | 2060041-43-0 |
| Catalog Number | AG01C0LE |
| Chemical Name | sodium 2-[2-({[(tert-butoxy)carbonyl]amino}methyl)-1H-1,3-benzodiazol-1-yl]acetate |
| IUPAC Name | sodium;2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]acetate |
| InChI | InChI=1S/C15H19N3O4.Na/c1-15(2,3)22-14(21)16-8-12-17-10-6-4-5-7-11(10)18(12)9-13(19)20;/h4-7H,8-9H2,1-3H3,(H,16,21)(H,19,20);/q;+1/p-1 |
| InChI Key | OTWXNYDEIVAHAA-UHFFFAOYSA-M |
| MDL Number | MFCD30498055 |
| Molecular Formula | C15H18N3NaO4 |
| Molecular Weight | 327.3109 |
| SMILES | [Na+].CC(OC(NCC1N(CC([O-])=O)C2=C(C=CC=C2)N=1)=O)(C)C |
| Synonyms | sodium 2-[2-({[(tert-butoxy)carbonyl]amino}methyl)-1H-1,3-benzodiazol-1-yl]acetate,
2060041-43-0,
AKOS030742015,
|
| Complexity | 427 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 327.12g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 327.316g/mol |
| Monoisotopic Mass | 327.12g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 96.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number