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CAS No.: | 479633-63-1 |
---|---|
Name: | 4-chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C13H10ClN3O2S |
Molecular Weight: | 307.76 |
Synonyms: | 4-Chloro-7-(4-methylphenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine; |
EINECS: | 811-000-2 |
Density: | 1.49 g/cm3 |
Melting Point: | 145.0 to 149.0 °C |
Boiling Point: | 505.3 °C at 760 mmHg |
Flash Point: | 259.4 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 73.23000 |
LogP: | 3.71090 |
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This chemical is called 4-Chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine, and its CAS registry number is 479633-63-1. With the molecular formula of C13H10ClN3O2S, its molecular weight is 307.76.
Other characteristics of the 4-Chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine can be summarised as followings: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.65; (6)ACD/BCF (pH 7.4): 39.65; (7)ACD/KOC (pH 5.5): 484.9; (8)ACD/KOC (pH 7.4): 484.9; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 73.23 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 79.04 cm3; (15)Molar Volume: 205.3 cm3; (16)Polarizability: 31.33×10-24cm3; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.49 g/cm3; (19)Flash Point: 259.4 °C; (20)Enthalpy of Vaporization: 77.5 kJ/mol; (21)Boiling Point: 505.3 °C at 760 mmHg; (22)Vapour Pressure: 2.46E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Cc1ccc(cc1)S(=O)(=O)n2ccc3c2ncnc3Cl
2.InChI: InChI=1/C13H10ClN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3
3.InChIKey: BTOJSYRZQZOMOK-UHFFFAOYAZ