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| CAS No.: | 14631-08-4 |
|---|---|
| Name: | 2-CHLORO-4,5-DIAMINOPYRIMIDINE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C4H5ClN4 |
| Molecular Weight: | 144.564 |
| Synonyms: | Pyrimidine,4,5-diamino-2-chloro- (8CI);2-Chloro-4,5-diaminopyrimidine;4,5-Diamino-2-chloropyrimidine;NSC 45754; |
| EINECS: | 238-672-4 |
| Density: | 1.564 g/cm3 |
| Melting Point: | 220 °C (decomp) |
| Boiling Point: | 417.9 °C at 760 mmHg |
| Flash Point: | 206.5 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36-43 |
| Safety: | 26-36/37 |
| PSA: | 77.82000 |
| LogP: | 1.45680 |
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Specification
This chemical is called 4,5-Pyrimidinediamine, 2-chloro-, and its systematic name is 2-Chloropyrimidine-4,5-diamine. With the molecular formula of C4H5ClN4, its molecular weight is 144.56. The CAS registry number of this chemical is 14631-08-4.
Other characteristics of the 4,5-Pyrimidinediamine, 2-chloro- can be summarised as followings: (1)ACD/LogP: -1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.81; (4)ACD/LogD (pH 7.4): -1.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.46; (8)ACD/KOC (pH 7.4): 2.48; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.26 Å2; (13)Index of Refraction: 1.702; (14)Molar Refractivity: 35.8 cm3; (15)Molar Volume: 92.3 cm3; (16)Polarizability: 14.19×10-24cm3; (17)Surface Tension: 88.1 dyne/cm; (18)Density: 1.564 g/cm3; (19)Flash Point: 206.5 °C; (20)Enthalpy of Vaporization: 67.13 kJ/mol; (21)Boiling Point: 417.9 °C at 760 mmHg; (22)Vapour Pressure: 3.43E-07 mmHg at 25°C.
Uses of this chemical: The 4,5-Pyrimidinediamine, 2-chloro- could react with glyoxal, and obtain the 2-chloro-pteridine. This reaction needs the solvent of toluene, H2O. The yield is 98 %. In addition, this reaction should be taken for 15 minutes at the temperature of 80 °C.
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You can still convert the following datas into molecular structure:
1.SMILES: Clc1nc(N)c(N)cn1
2.InChI: InChI=1/C4H5ClN4/c5-4-8-1-2(6)3(7)9-4/h1H,6H2,(H2,7,8,9)
3.InChIKey: QDUJVEOOSNUDDW-UHFFFAOYAX