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151978-66-4

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Basic Information
CAS No.: 151978-66-4
Name: TERT-BUTYL 4-(4-IODOPHENYL)TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE
Article Data: 9
Molecular Structure:
Molecular Structure of 151978-66-4 (TERT-BUTYL 4-(4-IODOPHENYL)TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE)
Formula: C15H21IN2O2
Molecular Weight: 388.248
Synonyms: tert-Butyl4-(4-iodophenyl)piperazine-1-carboxylate;tert-Butyl 4-(4-iodophenyl)tetrahydro-1(2H)-pyrazinecarboxylate;
Density: 1.481 g/cm3
Melting Point: 150 °C
Boiling Point: 439.5 °C at 760 mmHg
Flash Point: 219.6 °C
Risk Codes:  Irritant:;
">  Irritant:;
PSA: 32.78000
LogP: 3.35120
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Specification

The 1-Piperazinecarboxylicacid, 4-(4-iodophenyl)-, 1,1-dimethylethyl ester, with the CAS registry number 151978-66-4, is also known as tert-Butyl 4-(4-iodophenyl)tetrahydro-1(2H)-pyrazinecarboxylate. It belongs to the product categories of Aryl; Organohalides. This chemical's molecular formula is C15H21IN2O2 and molecular weight is 388.24. What's more, its systematic name is tert-butyl 4-(4-iodophenyl)piperazine-1-carboxylate.

Physical properties of 1-Piperazinecarboxylicacid, 4-(4-iodophenyl)-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 3.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.59; (4)ACD/LogD (pH 7.4): 3.66; (5)ACD/BCF (pH 5.5): 304.09; (6)ACD/BCF (pH 7.4): 354.41; (7)ACD/KOC (pH 5.5): 1994.27; (8)ACD/KOC (pH 7.4): 2324.22; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 87.74 cm3; (15)Molar Volume: 262 cm3; (16)Polarizability: 34.78×10-24cm3; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.481 g/cm3; (19)Flash Point: 219.6 °C; (20)Enthalpy of Vaporization: 69.64 kJ/mol; (21)Boiling Point: 439.5 °C at 760 mmHg; (22)Vapour Pressure: 6.36E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2CCN(c1ccc(I)cc1)CC2
(2)InChI: InChI=1S/C15H21IN2O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
(3)InChIKey: ZOWJTZMYSLZILG-UHFFFAOYSA-N