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CAS No.: | 89446-58-2 |
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Name: | 2,4-Diamino-5-(bromomethyl)pyrimidine |
Molecular Structure: | |
Formula: | C5H7BrN4 |
Molecular Weight: | 203.04 |
Synonyms: | 2,4-Pyrimidinediamine,5-(bromomethyl)-, dihydrobromide (9CI);2,4-Diamino-5-(bromomethyl)pyrimidine;5-(Bromomethyl)pyrimidine-2,4-diamine; |
Density: | 1.846 g/cm3 |
Boiling Point: | 452.8 °C at 760 mmHg |
Flash Point: | 227.7 °C |
PSA: | 77.82000 |
LogP: | 1.69830 |
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The systematic name of 2,4-Diamino-5-(bromomethyl)pyrimidine is 5-(bromomethyl)pyrimidine-2,4-diamine. With the CAS registry number 89446-58-2, it is also named as 2,4-Pyrimidinediamine,5-(bromomethyl)-, hydrobromide (1:2). In addition, its molecular formula is C5H7BrN4 and its molecular weight is 203.04.
The other characteristics of 2,4-Diamino-5-(bromomethyl)pyrimidine can be summarized as: (1)ACD/LogP: 0.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.03; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.51; (7)ACD/KOC (pH 7.4): 23.86; (8)H bond acceptors: 4; (9)H bond donors: 4; (10)Freely Rotating Bonds: 1; (11)Polar Surface Area: 32.26 Å2; (12)Index of Refraction: 1.722; (13)Molar Refractivity: 43.55 cm3; (14)Molar Volume: 109.9 cm3; (15)Polarizability: 17.26×10-24cm3; (16)Surface Tension: 87.4 dyne/cm; (17)Density: 1.846 g/cm3; (18)Flash Point: 227.7 °C; (19)Enthalpy of Vaporization: 71.21 kJ/mol; (20)Boiling Point: 452.8 °C at 760 mmHg; (21)Vapour Pressure: 2.18E-08 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:BrCc1cnc(nc1N)N
(2)InChI:InChI=1/C5H7BrN4/c6-1-3-2-9-5(8)10-4(3)7/h2H,1H2,(H4,7,8,9,10)
(3)InChIKey:UESKVZGVVYLDTG-UHFFFAOYAU
(4)Std. InChI:InChI=1S/C5H7BrN4/c6-1-3-2-9-5(8)10-4(3)7/h2H,1H2,(H4,7,8,9,10)
(5)Std. InChIKey:UESKVZGVVYLDTG-UHFFFAOYSA-N