Basic information
- Name:
5-Amino-4,6-dichloropyrimidine
- CAS No.:
5413-85-4
- Molecular Structure:
- Formula:
- C4H3Cl2N3
- Molecular Weight:
- 163.99
- Synonyms:
- 5-Pyrimidinamine, 4,6-dichloro-;4,6-Dichloro-5-aminopyrimidine;Pyrimidine, 5-amino-4,6-dichloro-;4,6-dichloropyrimidin-5-amine;4,6-Dichloropyrimidin-5-ylamine;
- EINECS:
- 226-503-7
- Density:
- 1.606 g/cm3
- Melting Point:
- 145-148 °C(lit.)
- Boiling Point:
- 267.1 °C at 760 mmHg
- Flash Point:
- 115.3 °C
- Solubility:
- slightly soluble in water
- Appearance:
- Yellowish-brown crystals or powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36-24/25 Details
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Specification
The IUPAC name of 5-Amino-4,6-dichloropyrimidine is 4,6-dichloropyrimidin-5-amine. With the CAS registry number 5413-85-4 and EINECS 226-503-7, it is also named as 5-Pyrimidinamine, 4,6-dichloro-. The product's categories are Pyridines, Pyrimidines, Purines and Pteredines; Pyrimidines; Heterocyclic Compounds; Bases & Related Reagents; Heterocycles; Nucleotides; Building Blocks; Heterocyclic Building Blocks. It is yellowish-brown crystals or powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, kept away from direct sunshine and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 2.23; (6)ACD/BCF (pH 7.4): 2.23; (7)ACD/KOC (pH 5.5): 61.73; (8)ACD/KOC (pH 7.4): 61.73; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.02 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 36.46 cm3; (15)Molar Volume: 102 cm3; (16)Polarizability: 14.45×10-24 cm3; (17)Surface Tension: 68 dyne/cm; (18)Density: 1.606 g/cm3; (19)Flash Point: 115.3 °C; (20)Enthalpy of Vaporization: 50.51 kJ/mol; (21)Boiling Point: 267.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00832 mmHg at 25°C.
Preparation of 5-Amino-4,6-dichloropyrimidine: It can be obtained by 4,6-dichloro-5-nitro-pyrimidine. This reaction needs reagent SnCl2*2H2O and solvent ethanol by heating. The reaction time is 20 min. The yield is 91%.
Uses of 5-Amino-4,6-dichloropyrimidine: It is an intermediate in the production of many biological inhibitors. And it can react with furfurylamine to get 6-chloro-N4-furfuryl-pyrimidine-4,5-diyldiamine. This reaction needs reagent triethylamine and solvent butan-1-ol at ambient temperature. The reaction time is 2 hours. The yield is 78%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1ncnc(Cl)c1N
2. InChI:InChI=1/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2
3. InChIKey:NIGDWBHWHVHOAD-UHFFFAOYAN
