4-[6-(4-Aminophenyl)-1,2,4,5-tetrazin-3-yl]aniline
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Basic information
- CAS
54983-19-6- Standard SMILES
Nc1ccc(-c2nnc(-c3ccc(N)cc3)nn2)cc1- InChIKey
NLCIMKXWPQGGNB-UHFFFAOYSA-N- Molecular formula
- C14H12N6
- Average molar mass
- 264.29 g/mol
- Monoisotopic mass
- 264.11234441
Names & identifiers
- Preferred name
- 4-[6-(4-Aminophenyl)-1,2,4,5-tetrazin-3-yl]aniline
- IUPAC
- 4-[6-(4-aminophenyl)-1,2,4,5-tetrazin-3-yl]aniline
- English name
- 4,4'-(1,2,4,5-Tetrazine-3,6-diyl)dianiline
- Molecular formula
- C14H12N6
- Molecular weight
- 264.29
Names & synonyms
54983-19-64-[6-(4-aminophenyl)-1,2,4,5-tetrazin-3-yl]aniline4,4'-(1,2,4,5-Tetrazine-3,6-diyl)bis[benzenamine]NSC2703904,4'-(1,2,4,5-Tetrazine-3,6-diyl)dianilineSCHEMBL13977595DTXSID10313451NSC-270390CS-01280114,4＇-(1,2,4,5-Tetrazine-3,6-diyl)bis[benzenamineBenzenamine, 4,4'-(1,2,4,5-tetrazine-3,6-diyl)bis-
Database identifiers
- CAS
54983-19-6- PubChem CID
- 321058
- DTXSID
DTXSID10313451- Nikkaji
- J1.920.513D
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Boiling point
- 576.1 · 576.1±60.0 °C(Predicted)
- Density
- 1.338 · 1.338±0.06 g/cm3(Predicted)
- pka
- 2.13 · 2.13±0.22(Predicted)
- InChI
- InChI=1S/C14H12N6/c15-11-5-1-9(2-6-11)13-17-19-14(20-18-13)10-3-7-12(16)8-4-10/h1-8H,15-16H2
- InChIKey
- NLCIMKXWPQGGNB-UHFFFAOYSA-N
- SMILES
- N1C(C2=CC=C(N)C=C2)=NN=C(C2=CC=C(N)C=C2)N=1
Related reactions
0 records
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Compound notes
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