[4-(1,2,4,5-Tetrazin-3-yl)phenyl]methanamine Hydrochloride - CAS 1345866-68-3
Catalog: |
BB057481 |
Product Name: |
[4-(1,2,4,5-Tetrazin-3-yl)phenyl]methanamine Hydrochloride |
CAS: |
1345866-68-3 |
Synonyms: |
Tetrazine-Amine; (4-(1,2,4,5-TETRAZIN-3-YL)PHENYL)METHANAMINE; [4-(1,2,4,5-tetrazin-3-yl)phenyl]methanamine; (4-(1,2,4,5-tetrazin-3-yl)phenyl)methanamine HCL; Tetrazine Amine |
IUPAC Name: | [4-(1,2,4,5-tetrazin-3-yl)phenyl]methanamine |
Molecular Weight: | 223.67 |
Molecular Formula: | C9H9N5·x(HCl) |
Canonical SMILES: | C1=CC(=CC=C1CN)C2=NN=CN=N2 |
InChI: | InChI=1S/C9H9N5/c10-5-7-1-3-8(4-2-7)9-13-11-6-12-14-9/h1-4,6H,5,10H2 |
InChI Key: | JGCOJRPYFRRONJ-UHFFFAOYSA-N |
Melting Point: | >190°C (Dec.) |
Solubility: | DMSO (Slightly), Methanol (Very Slightly) |
Appearance: | Pink to Red Solid |
Storage: | -20°C |
References: | Renault, K., et al. Org. Biomol. Chem., 17, 388 (2019). |
GHS Hazard Statement: | H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Danger |
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Complexity: | 161 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 187.08579531 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 187.08579531 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 77.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.9 |
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