Basic information
- Name:
N-p-trans-Coumaroyltyramine
- CAS No.:
36417-86-4
- Molecular Structure:
- Formula:
- C17H17NO3
- Molecular Weight:
- 283.3218
- Density:
- 1.248 g/cm3
- Boiling Point:
- 586.5 °C at 760 mmHg
- Flash Point:
- 308.5 °C
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Specification
The N-p-trans-Coumaroyltyramine, with CAS registry number 36417-86-4, has the systematic name of (2E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide. Besides this, it is also called 2-propenamide, 3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (2E)-. And the chemical formula of this chemical is C17H17NO3.
Physical properties of N-p-trans-Coumaroyltyramine: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.78; (6)ACD/BCF (pH 7.4): 29.56; (7)ACD/KOC (pH 5.5): 395.06; (8)ACD/KOC (pH 7.4): 392.14; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 83.28 cm3; (15)Molar Volume: 226.9 cm3; (16)Polarizability: 33.01×10-24cm3; (17)Surface Tension: 57.5 dyne/cm; (18)Density: 1.248 g/cm3; (19)Flash Point: 308.5 °C; (20)Enthalpy of Vaporization: 90.84 kJ/mol; (21)Boiling Point: 586.5 °C at 760 mmHg; (22)Vapour Pressure: 2.35E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(\C=C\c1ccc(O)cc1)NCCc2ccc(O)cc2
(2)InChI: InChI=1/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+
(3)InChIKey: RXGUTQNKCXHALN-BJMVGYQFBI
(4)Std. InChI: InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+
(5)Std. InChIKey: RXGUTQNKCXHALN-BJMVGYQFSA-N