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Name |
4,6-Dichloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine |
EINECS | N/A |
CAS No. | 90662-12-7 | Density | 1.64 g/cm3 |
PSA | 66.87000 | LogP | 2.98660 |
Solubility | N/A | Melting Point |
N/A |
Formula | C7H5Cl2N3S | Boiling Point | 449.4 °C at 760 mmHg |
Molecular Weight | 234.109 | Flash Point | 225.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1H-Pyrrolo[2,3-d]pyrimidine,4,6-dichloro-2-(methylthio)- (9CI);NSC 344528; |
The 4,6-Dichloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine, with the CAS registry number 90662-12-7, is also called 4,6-dichloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine. It belongs to the category of Chiral chemicals. And the molecular formula of the chemical is C7H5Cl2N3S.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 56.01 Å2; (7)Index of Refraction: 1.719; (8)Molar Refractivity: 56.12 cm3; (9)Molar Volume: 142.2 cm3; (10)Polarizability: 22.24×10-24cm3; (11)Surface Tension: 81.7 dyne/cm; (12)Density: 1.64 g/cm3; (13)Flash Point: 225.6 °C; (14)Enthalpy of Vaporization: 68.09 kJ/mol; (15)Boiling Point: 449.4 °C at 760 mmHg; (16)Vapour Pressure: 7.61E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1nc(nc2c1cc(Cl)n2)SC
(2)InChI: InChI=1/C7H5Cl2N3S/c1-13-7-11-5(9)3-2-4(8)10-6(3)12-7/h2H,1H3,(H,10,11,12)
(3)InChIKey: AYLKWJLSXAICBZ-UHFFFAOYAL