Basic information
- CAS
4449-95-0- Standard SMILES
CCN(CCCl)c1ccc(N=Nc2c(N)nc(N)nc2N)cc1- InChIKey
BZAFNEONRJEMMI-QURGRASLSA-N- Molecular formula
- C14H19ClN8
- Average molar mass
- 334.81 g/mol
- Monoisotopic mass
- 334.1421203
Names & identifiers
- Preferred name
- 2,4,6-Triamino-5-(p-(N-(2-chloroethyl)-N-ethylamino)phenyl)azopyrimidine
- IUPAC
- 5-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]pyrimidine-2,4,6-triamine
- English name
- 5-[[p-[(2-Chloroethyl)ethylamino]phenyl]azo]pyrimidine-2,4,6-triamine
- Molecular formula
- C14H19ClN8
- Molecular weight
- 334.81
Names & synonyms
4449-95-0BRN 08972142,4,6-Triamino-5-(p-(N-(2-chloroethyl)-N-ethylamino)phenyl)azopyrimidineAniline, N-(2-chloroethyl)-N-ethyl-p-(2,4,6-triamino-5-pyrimidinyl)azo-Pyrimidine, 5-(p-(N-(2-chloroethyl)-N-ethylamino)phenyl)azo-2,4,6-triamino-5-[[p-[(2-Chloroethyl)ethylamino]phenyl]azo]pyrimidine-2,4,6-triamine2,4,6-Pyrimidinetriamine, 5-[2-[4-[(2-chloroethyl)ethylamino]phenyl]diazenyl]-
Database identifiers
- CAS
4449-95-0- PubChem CID
- 199581
- Nikkaji
- J51.384I
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 362
Physicochemical properties
- Melting point
- 210 · 210-214 °C
- Boiling point
- 663.6 · 663.6±65.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 5.2 · 5.20±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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