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86499-39-0

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Basic Information
CAS No.: 86499-39-0
Name: Benzenebutanoicacid,-[(2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3-yl)amino]-,ethylester,(R*,S*)-(9CI)
Article Data: 7
Molecular Structure:
Molecular Structure of 86499-39-0 (Benzenebutanoicacid,-[(2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3-yl)amino]-,ethylester,(R*,S*)-(9CI))
Formula: C22H26 N2 O3
Molecular Weight: 366.46
Synonyms: Benzenebutanoicacid, a-[(2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3-yl)amino]-,ethyl ester, (R*,S*)- (9CI); Benzenebutanoic acid, a-[(2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3-yl)amino]-,ethyl ester, (R*,S*)-(?à)-; 1H-1-Benzazepine, benzenebutanoic acid deriv.
Density: 1.17
PSA: 70.92000
LogP: 3.57000
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    Molecular Structure of alpha-[(2,3,4,5-Tetrahydro-2-oxo-1H-1-benzazepin-3-yl)amino]benzenebutanoic acid ethyl ester (CAS No.86499-39-0): Molecular Formula: C22H26N2O3 Molecular Weight: 366.4534 CAS No: 86499-39-0 H bond acceptors: 5 H b

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Chemistry

Molecular Structure of alpha-[(2,3,4,5-Tetrahydro-2-oxo-1H-1-benzazepin-3-yl)amino]benzenebutanoic acid ethyl ester (CAS No.86499-39-0):

Molecular Formula: C22H26N2O3 
Molecular Weight: 366.4534
CAS No: 86499-39-0
H bond acceptors: 5
H bond donors: 2
Freely Rotating Bonds: 8
Polar Surface Area: 67.43 Å2
Index of Refraction: 1.59
Molar Refractivity: 104.95 cm3
Molar Volume: 310.5 cm3
Surface Tension: 50.9 dyne/cm
Density: 1.17 g/cm3
Flash Point: 300.7 °C
Enthalpy of Vaporization: 85.96 kJ/mol
Boiling Point: 573.6 °C at 760 mmHg
Vapour Pressure: 3.65E-13 mmHg at 25°C
InChI: InChI=1/C22H26N2O3/c1-2-27-22(26)20(14-12-16-8-4-3-5-9-16)23-19-15-13-17-10-6-7-11-18(17)24-21(19)25/h3-11,19-20,23H,2,12-15H2,1H3,(H,24,25)
InChIKey: AGSGQWMQZLSVCI-UHFFFAOYAW
Std. InChI: InChI=1S/C22H26N2O3/c1-2-27-22(26)20(14-12-16-8-4-3-5-9-16)23-19-15-13-17-10-6-7-11-18(17)24-21(19)25/h3-11,19-20,23H,2,12-15H2,1H3,(H,24,25)
Std. InChIKey: AGSGQWMQZLSVCI-UHFFFAOYSA-N

Specification

   alpha-[(2,3,4,5-Tetrahydro-2-oxo-1H-1-benzazepin-3-yl)amino]benzenebutanoic acid ethyl ester (CAS No.86499-39-0), its synonym is Benzenebutanoicacid,-[(2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3-yl)amino]-,ethylester,(R*,S*)-(9CI) .