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CAS No.: | 1618-36-6 |
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Name: | 4-Chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C7H6ClN3 |
Molecular Weight: | 167.598 |
Synonyms: | 7H-Pyrrolo[2,3-d]pyrimidine,4-chloro-5-methyl-; |
Density: | 1.515 g/cm3 |
Melting Point: | 227-228 °C (decomp) |
Boiling Point: | 279.894 °C at 760 mmHg |
Flash Point: | 123.076 °C |
PSA: | 41.57000 |
LogP: | 1.91970 |
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This product is an organic compound with the formula C7H6ClN3. The systematic name of this chemical is 4-Chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine. With the CAS registry number 1618-36-6, it is also named as 7H-Pyrrolo[2,3-d]pyrimidine,4-chloro-5-methyl-. In addition, the molecular weight is 167.60.
Physical properties of 4-Chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine are: (1)ACD/LogP: 0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.02; (4)ACD/LogD (pH 7.4): 0.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.27; (8)ACD/KOC (pH 7.4): 24.86; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 36.75 Å2; (13)Index of Refraction: 1.71; (14)Molar Refractivity: 43.28 cm3; (15)Molar Volume: 110.6 cm3; (16)Polarizability: 17.15×10-24cm3; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.51 g/cm3; (19)Flash Point: 123.1 °C; (20)Enthalpy of Vaporization: 51.86 kJ/mol; (21)Boiling Point: 279.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00391 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: C\C1=C\N=C/2\N\C=N/C(/Cl)=C1\2
(2)Std. InChI: InChI=1S/C7H6ClN3/c1-4-2-9-7-5(4)6(8)10-3-11-7/h2-3H,1H3,(H,9,10,11)
(3)Std. InChIKey: NISJMYPRXDUYTF-UHFFFAOYSA-N