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CAS No.: | 191729-06-3 |
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Name: | 2-Chloro-N-cyclohexyl-4-pyrimidinamine |
Molecular Structure: | |
Formula: | C10H14ClN3 |
Molecular Weight: | 211.69 |
Synonyms: | 2-Chloro-N-cyclohexyl-4-pyrimidinamine; |
Density: | 1.246 g/cm3 |
Boiling Point: | 391.8 °C at 760 mmHg |
Flash Point: | 190.7 °C |
PSA: | 37.81000 |
LogP: | 2.94760 |
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The systematic name of 2-Chloro-N-cyclohexyl-4-pyrimidinamine is 2-Chloro-N-cyclohexylpyrimidin-4-amine. With the CAS registry number 191729-06-3, it is also named as 4-Pyrimidinamine,2-chloro-N-cyclohexyl-. In addition, its molecular formula is C10H14ClN3 and its molecular weight is 211.69.
The other characteristics of 2-Chloro-N-cyclohexyl-4-pyrimidinamine can be summarized as: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.3; (4)ACD/LogD (pH 7.4): 3.3; (5)ACD/BCF (pH 5.5): 188.13; (6)ACD/BCF (pH 7.4): 188.21; (7)ACD/KOC (pH 5.5): 1477.78; (8)ACD/KOC (pH 7.4): 1478.43; (9)H bond acceptors: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.02 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 57.97 cm3; (15)Molar Volume: 169.7 cm3; (16)Polarizability: 22.98×10-24cm3; (17)Surface Tension: 52.8 dyne/cm; (18)Density: 1.246 g/cm3; (19)Flash Point: 190.7 °C; (20)Enthalpy of Vaporization: 64.14 kJ/mol; (21)Boiling Point: 391.8 °C at 760 mmHg; (22)Vapour Pressure: 2.4E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Clc2nc(NC1CCCCC1)ccn2
(2)InChI:InChI=1/C10H14ClN3/c11-10-12-7-6-9(14-10)13-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,13,14)
(3)InChIKey:NBTKTCIGZUWABA-UHFFFAOYAL
(4)Std. InChI:InChI=1S/C10H14ClN3/c11-10-12-7-6-9(14-10)13-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,13,14)
(5)Std. InChIKey:NBTKTCIGZUWABA-UHFFFAOYSA-N