Name: Ombrabulin
SKU: 181816-48-8

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Basic Information

Molecular Structure:
CAS No.:	181816-48-8
Name:	Ombrabulin
Article Data:	5

Formula:	C₂₁H₂₆N₂O₆
Molecular Weight:	402.447
Synonyms:	Propanamide,2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-,[S-(Z)]-;Ombrabulin;(2S)-2-Amino-3-hydroxy-N-[2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]propanamide;
Density:	1.258 g/cm³
Boiling Point:	648.1 °C at 760 mmHg
Flash Point:	345.8 °C
PSA:	112.27000
LogP:	2.92280

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Specification

The CAS register number of Ombrabulin is 181816-48-8. It also can be called as Propanamide,2-amino-3-hydroxy-N-[2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-,(2S)- and the systematic name about this chemical is N-{2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl}-L-serinamide. The molecular formula about this chemical is C₂₁H₂₆N₂O₆and the molecular weight is 402.44.

Physical properties about Ombrabulin are: (1)ACD/LogP: 1.64; (2)ACD/LogD (pH 5.5): 0.1; (3)ACD/LogD (pH 7.4): 1.48; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 7.21; (6)ACD/KOC (pH 5.5): 5.3; (7)ACD/KOC (pH 7.4): 129.07; (8)#H bond acceptors: 8; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 69.7Å²; (12)Index of Refraction: 1.633; (13)Molar Refractivity: 114.29 cm³; (14)Molar Volume: 319.7 cm³; (15)Polarizability: 45.3x10^-24cm³; (16)Surface Tension: 51.1 dyne/cm; (17)Enthalpy of Vaporization: 100.42 kJ/mol; (18)Boiling Point: 648.1 °C at 760 mmHg; (19)Vapour Pressure: 1.11E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1c(OC)ccc(c1)\C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H](N)CO
(2)InChI: InChI=1/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1
(3)InChIKey: IXWNTLSTOZFSCM-YVACAVLKBS
(4)Std. InChI: InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1
(5)Std. InChIKey: IXWNTLSTOZFSCM-YVACAVLKSA-N