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1-Piperazineethanol,4-(5-bromo-2-pyrimidinyl)-

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Name

1-Piperazineethanol,4-(5-bromo-2-pyrimidinyl)-

EINECS
CAS No. 849021-42-7 Density 1.507 g/cm3
Solubility Melting Point 97-99 °C
Formula C10H15BrN4O Boiling Point 449.1 °C at 760 mmHg
Molecular Weight 287.16 Flash Point 225.4 °C
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Safety Risk Codes
Molecular Structure Molecular Structure of 849021-42-7 (1-Piperazineethanol,4-(5-bromo-2-pyrimidinyl)-) Hazard Symbols IrritantXi
Synonyms

2-[4-(5-Bromopyrimidin-2-yl)piperazinyl]ethan-1-ol;2-[4-(5-Bromopyrimidin-2-yl)piperazin-1-yl]ethanol;

 

1-Piperazineethanol,4-(5-bromo-2-pyrimidinyl)- Specification

The 1-Piperazineethanol,4-(5-bromo-2-pyrimidinyl)-, with the CAS registry number 849021-42-7, is also known as 2-[4-(5-Bromopyrimidin-2-yl)piperazinyl]ethan-1-ol. The molecular formula of this chemical is C10H15BrN4O and molecular weight is 287.16. What's more, its systematic name is 2-[4-(5-Bromopyrimidin-2-yl)piperazin-1-yl]ethanol.

Physical properties of 1-Piperazineethanol,4-(5-bromo-2-pyrimidinyl)- are: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 3.06; (6)ACD/BCF (pH 7.4): 7.5; (7)ACD/KOC (pH 5.5): 59.77; (8)ACD/KOC (pH 7.4): 146.48; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 41.49 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 64.75 cm3; (15)Molar Volume: 190.4 cm3; (16)Polarizability: 25.67×10-24 cm3; (17)Surface Tension: 58.3 dyne/cm; (18)Density: 1.507 g/cm3; (19)Flash Point: 225.4 °C; (20)Enthalpy of Vaporization: 74.59 kJ/mol; (21)Boiling Point: 449.1 °C at 760 mmHg; (22)Vapour Pressure: 7.48E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CCN1CCO)C2=NC=C(C=N2)Br
(2)InChI: InChI=1S/C10H15BrN4O/c11-9-7-12-10(13-8-9)15-3-1-14(2-4-15)5-6-16/h7-8,16H,1-6H2
(3)InChIKey: ZZAGRUBMUDIADL-UHFFFAOYSA-N

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