| CAS Number | 1002789-86-7 |
| Catalog Number | AG008TNC |
| Chemical Name | TZ-9 |
| IUPAC Name | (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate |
| InChI | InChI=1S/C17H14N6O4/c18-16-20-14(21-17(22-16)19-12-4-2-1-3-5-12)10-27-15(24)11-6-8-13(9-7-11)23(25)26/h1-9H,10H2,(H3,18,19,20,21,22) |
| InChI Key | RRRDZFQRNJTKHL-UHFFFAOYSA-N |
| MDL Number | MFCD28385849 |
| Molecular Formula | C17H14N6O4 |
| Molecular Weight | 366.3309 |
| SMILES | NC1=NC(COC(C2=CC=C([N+]([O-])=O)C=C2)=O)=NC(NC3=CC=CC=C3)=N1 |
| Synonyms | 1002789-86-7,
TZ9,
TZ-9,
CHEMBL3787660,
ZINC5259235,
AKOS030260471,
CS-3536,
NCGC00388157-02,
HY-18643,
B4861,
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate,
(4-AMINO-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL)METHYL 4-NITROBENZOATE,
ZINC05259235,
CID7593228,
A12811,
|
| Complexity | 502 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 366.108g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 366.337g/mol |
| Monoisotopic Mass | 366.108g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 149A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number