Basic information
- Name:
4,5-Pyrimidinediamine
- Superlist Name:
- 4,5-Diaminopyrimidine
- CAS No.:
13754-19-3
- Molecular Structure:
- Formula:
- C4H6N4
- Molecular Weight:
- 110.12
- Synonyms:
- Pyrimidine,4,5-diamino- (6CI,7CI,8CI);Pyrimidine-4,5-diamine;NSC14348;
- EINECS:
- 237-339-0
- Density:
- 1.368 g/cm3
- Melting Point:
- 204-206 °C(lit.)
- Boiling Point:
- 348.7 °C at 760 mmHg
- Flash Point:
- 175.8 °C
- Appearance:
- Brown crystals
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Specification
The CAS registry number of 4,5-Pyrimidinediamine is 13754-19-3. With the EINECS registry number 237-339-0, its systematic name is pyrimidine-4,5-diamine. In addition, the molecular formula is C4H6N4 and the molecular weight is 110.12. What's more, it is a diaminopyrimidine and should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: -1.13; (2)ACD/LogD (pH 5.5): -1.75; (3)ACD/LogD (pH 7.4): -1.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.39; (7)ACD/KOC (pH 7.4): 5.54; (8)#H bond acceptors: 4; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 32.26 Å2; (12)Index of Refraction: 1.694; (13)Molar Refractivity: 30.9 cm3; (14)Molar Volume: 80.4 cm3; (15)Polarizability: 12.25 ×10-24cm3; (16)Surface Tension: 89.2 dyne/cm; (17)Density: 1.368 g/cm3; (18)Flash Point: 175.8 °C; (19)Enthalpy of Vaporization: 59.31 kJ/mol; (20)Boiling Point: 348.7 °C at 760 mmHg; (21)Vapour Pressure: 4.94E-05 mmHg at 25°C.
Uses of 4,5-Pyrimidinediamine: it can react with N,N'-(1,3-Phenylene)bis(methyldithiocarbamate) to get 8,8'-(1,3-phenylenediamino)dipurine. This reaction will need reagent red mercury(II) oxide and solvent dimethylformamide. The reaction time is 48 hours at reaction temperature of 50 °C. The yield is about 70%.
You can still convert the following datas into molecular structure:
(1)SMILES: n1cc(N)c(nc1)N
(2)Std. InChI: InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)
(3)Std. InChIKey: PPAULTVPKLVLII-UHFFFAOYSA-N
