Basic information
- Name:
1H-Pyrazolo[3,4-d]pyrimidine,4-chloro-
- Superlist Name:
- 4-Chloro-1H-pyrazolo[3,4-d]pyrimidine
- CAS No.:
5399-92-8
- Molecular Structure:
![Molecular Structure of 5399-92-8 (1H-Pyrazolo[3,4-d]pyrimidine,4-chloro-)](http://www.lookchem.com/300w/2010/0710/5399-92-8.jpg)
- Formula:
- C5H3ClN4
- Molecular Weight:
- 154.56
- Synonyms:
- 4-Chloropyrazolo[3,4-d]pyrimidine;NSC 4937;
- Density:
- 1.653 g/cm3
- Boiling Point:
- 348.315 °C at 760 mmHg
- Flash Point:
- 195.349 °C
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Specification
The IUPAC name of this chemical is 4-chloro-1H-pyrazolo[3,4-d]pyrimidine. With the CAS registry number 5399-92-8, it is also named as 1H-Pyrazolo[3,4-d]pyrimidine, 4-chloro-. The product's categories are halides; bases & related reagents; heterocycles; inhibitors; nucleotides; fused ring systems. It is white solid which is harmful. In addition, this product has a SK channel blocker effect. Furthermore, it is used as pharmaceutical and pesticide intermediate.
The other characteristics of 4-Chloro-1H-pyrazolo[3,4-d]pyrimidine can be summarized as: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.582; (4)ACD/LogD (pH 7.4): 0.563; (5)ACD/BCF (pH 5.5): 1.632; (6)ACD/BCF (pH 7.4): 1.559; (7)ACD/KOC (pH 5.5): 49.404; (8)ACD/KOC (pH 7.4): 47.211; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.74; (13)Molar Refractivity: 37.697 cm3; (14)Molar Volume: 93.494 cm3; (15)Polarizability: 14.944×10-24 cm3; (16)Surface Tension: 91.328 dyne/cm; (17)Enthalpy of Vaporization: 56.927 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Tautomer Count: 4; (20)Exact Mass: 154.004624; (21)MonoIsotopic Mass: 154.004624; (22)Topological Polar Surface Area: 54.5; (23)Heavy Atom Count: 10; (24)Complexity: 131.
People can use the following data to convert to the molecule structure.
1. SMILES: c1c2c([nH]n1)ncnc2Cl;
2. InChI: InChI=1/C5H3ClN4/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H,7,8,9,10).
