| CAS Number | 1099119-95-5 |
| Catalog Number | AG01EKE4 |
| Chemical Name | 2-(1H-1,2,3-Benzotriazol-5-ylformamido)acetic acid |
| IUPAC Name | 2-(2H-benzotriazole-5-carbonylamino)acetic acid |
| InChI | InChI=1S/C9H8N4O3/c14-8(15)4-10-9(16)5-1-2-6-7(3-5)12-13-11-6/h1-3H,4H2,(H,10,16)(H,14,15)(H,11,12,13) |
| InChI Key | AOPUSBUMZXRXRZ-UHFFFAOYSA-N |
| MDL Number | MFCD11648323 |
| Molecular Formula | C9H8N4O3 |
| Molecular Weight | 220.1848 |
| SMILES | OC(CNC(C1=CC2=C(NN=N2)C=C1)=O)=O |
| Synonyms | 2-(1H-1,2,3-benzotriazol-5-ylformamido)acetic acid,
1099119-95-5,
ZINC37433597,
AKOS009365298,
MCULE-7871245137,
NE50498,
2-[(1H-1,2,3-benzotriazol-5-yl)formamido]acetic acid,
Z1222431324,
|
| Complexity | 297 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.188g/mol |
| Monoisotopic Mass | 220.06g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
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Certificate of Analysis
Lot Number