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Name |
7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-6-methyl- |
EINECS | 205-525-8 |
CAS No. | 35808-68-5 | Density | 1.438 g/cm3 |
PSA | 41.57000 | LogP | 1.91970 |
Solubility | N/A | Melting Point |
N/A |
Formula | C7H6ClN3 | Boiling Point | 329.2 °C at 760 mmHg |
Molecular Weight | 167.5956 | Flash Point | 182.9 °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-chloro-6-methyl- (9CI);NSC 344519;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine; |
Article Data | 9 |
The 7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-6-methyl-, with the CAS registry number 35808-68-5, has the systematic name and IUPAC name of 4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine. And the molecular formula of the chemical is C7H6ClN3.
The characteristics of 7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-6-methyl- are as followings: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.54; (6)ACD/BCF (pH 7.4): 2.54; (7)ACD/KOC (pH 5.5): 67.86; (8)ACD/KOC (pH 7.4): 67.87; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.71 Å2; (13)Index of Refraction: 1.687; (14)Molar Refractivity: 44.43 cm3; (15)Molar Volume: 116.5 cm3; (16)Polarizability: 17.61×10-24cm3; (17)Surface Tension: 66.2 dyne/cm; (18)Density: 1.438 g/cm3; (19)Flash Point: 182.9 °C; (20)Enthalpy of Vaporization: 54.9 kJ/mol; (21)Boiling Point: 329.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000345 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ncnc2c1cc(n2)C
(2)InChI: InChI=1/C7H6ClN3/c1-4-2-5-6(8)9-3-10-7(5)11-4/h2-3H,1H3,(H,9,10,11)
(3)InChIKey: PGQJBJDESGAJSO-UHFFFAOYAV