-
Name
BX-912
- EINECS
- CAS No. 702674-56-4
- Density 1.596 g/cm3
- Solubility
- Melting Point
- Formula C20H23BrN8O
- Boiling Point
- Molecular Weight 471.36
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms N-{3-[(5-bromo-4-{[2-(1H-imidazol-5-yl)ethyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide;
- PSA 110.86000
- LogP 4.14500
BX-912 Specification
The N-[3-[[5-Bromo-4-[[2-(1H-imidazol-5-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide, with the CAS registry number 702674-56-4, has the systematic name of N-{3-[(5-bromo-4-{[2-(1H-imidazol-5-yl)ethyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide. And the molecular formula of the chemical is C20H23BrN8O.
The characteristics of N-[3-[[5-Bromo-4-[[2-(1H-imidazol-5-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide are as followings: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 9; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 110.86 Å2; (7)Index of Refraction: 1.75; (8)Molar Refractivity: 120.268 cm3; (9)Molar Volume: 295.253 cm3; (10)Polarizability: 47.678×10-24cm3; (11)Surface Tension: 91.861 dyne/cm; (12)Density: 1.596 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N1CCCC1)Nc2cccc(c2)Nc3ncc(Br)c(n3)NCCc4cncn4
(2)InChI: InChI=1/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28)
(3)InChIKey: DMMILYKXNCVKOJ-UHFFFAOYAF
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