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64544-00-9

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Basic Information
CAS No.: 64544-00-9
Name: 2-(3-Bromo-2-oxopropyl)-3-methoxy-1-piperidinecarboxylic acid 2-propenyl ester
Molecular Structure:
Molecular Structure of 64544-00-9 (2-(3-Bromo-2-oxopropyl)-3-methoxy-1-piperidinecarboxylic acid 2-propenyl ester)
Formula: C13H20BrNO4
Molecular Weight: 334.21
Synonyms: 1-Piperidinecarboxylicacid, 2-(3-bromo-2-oxopropyl)-3-methoxy-, 2-propenyl ester (9CI);prop-2-en-1-yl 2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate;
Density: 1.35 g/cm3
Boiling Point: 402.4 °C at 760 mmHg
Flash Point: 197.1 °C
PSA: 55.84000
LogP: 2.08040
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Specification

The 2-(3-Bromo-2-oxopropyl)-3-methoxy-1-piperidinecarboxylic acid 2-propenyl ester, with the cas registry number 64544-00-9, has the systematic name of prop-2-en-1-yl 2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate. And the molecular formula of the chemical is C13H20BrNO4.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.36; (6)ACD/BCF (pH 7.4): 6.36; (7)ACD/KOC (pH 5.5): 130.81; (8)ACD/KOC (pH 7.4): 130.81; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 75.24 cm3; (15)Molar Volume: 247.3 cm3; (16)Polarizability: 29.82×10-24cm3; (17)Surface Tension: 43.8 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 197.1 °C; (20)Enthalpy of Vaporization: 65.35 kJ/mol; (21)Boiling Point: 402.4 °C at 760 mmHg; (22)Vapour Pressure: 1.1E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC=C)N1CCCC(OC)C1CC(=O)CBr
(2)InChI: InChI=1/C13H20BrNO4/c1-3-7-19-13(17)15-6-4-5-12(18-2)11(15)8-10(16)9-14/h3,11-12H,1,4-9H2,2H3
(3)InChIKey: SAWQYKHJYLJONO-UHFFFAOYAG