Basic information
- CAS
118-70-7- Standard SMILES
Nc1ncnc(N)c1N- InChIKey
MPNBXFXEMHPGTK-UHFFFAOYSA-N- Molecular formula
- C4H7N5
- Average molar mass
- 125.13 g/mol
- Monoisotopic mass
- 125.07014524
Names & identifiers
- Preferred name
- 4,5,6-Pyrimidinetriamine
- IUPAC
- pyrimidine-4,5,6-triamine
- English name
- 4,5,6-TRIAMINOPYRIMIDINE
- Molecular formula
- C4H7N5
- Molecular weight
- 125.13
Names & synonyms
118-70-74,5,6-Triaminopyrimidine4,5,6-PyrimidinetriaminePHL9UQ3Q4HPyrimidine, 4,5,6-triamino-NSC-145059DTXSID10151996RefChem:911855DTXCID4074487204-270-2pyrimidine-4,5,6-triamineMFCD00023271
Show more names
TIMTEC-BB SBB0042674,5,6-Triaminopyrimidine,>97%pyrimidine-4,5,6-triyltriamine4,5,6-TRIAMINOPYRIMIDINE ISO 9001：2015 REACH
4,6-Pyrimidinetriamine4,6-TriaminopyrimidineEINECS 204-270-2NSC 145059SCHEMBL1718947STL122224CS-0045740AC-907/34115032
Database identifiers
- CAS
118-70-7- PubChem CID
- 67049
- DTXSID
DTXSID10151996- ChEMBL
CHEMBL2151973- UNII
- PHL9UQ3Q4H
- EC Number
- 204-270-2
- Nikkaji
- J257.537J
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 85
Physicochemical properties
- Melting point
- 257 °C · 257 °C (decomp)(Solv: water (7732-18-5))
- Boiling point
- 406.2 · 406.2±40.0 °C(Predicted)
- Density
- 1.512 · 1.512±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 5.6 · 5.60±0.30(Predicted)
- Appearance
- Light yellow to brown Solid
- InChI
- InChI=1S/C4H7N5/c5-2-3(6)8-1-9-4(2)7/h1H,5H2,(H4,6,7,8,9)
- InChIKey
- MPNBXFXEMHPGTK-UHFFFAOYSA-N
- SMILES
- C1=NC(N)=C(N)C(N)=N1
- CAS DataBase Reference
- 118 · 118-70-7
- FDA UNII
- 9 UQ3Q4H · PHL9UQ3Q4H
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
Chemistry & industry
Applications
Uses4,5,6-Triaminopyrimidine (pyrimidine-4,5,6-triamine) is a pyrimidine derivative. It can be used in the preparation of 5-pyrimidine-6-yloxypyrazole and pyrazole derivatives, as well as in the preparation of nanofiltration membranes and surface-modified substrates for compounds.
Upstream & downstream products
Upstream raw materials
Related reactions
5 records
Compound notes
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