CAS No.148870-57-9,7,8-Dimethoxy-3-(3-iodopropyl)-1,3-dihydro-2H-3-benzazepin-2-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	148870-57-9
Name:	7,8-Dimethoxy-3-(3-iodopropyl)-1,3-dihydro-2H-3-benzazepin-2-one
Article Data:	7

Formula:	C₁₅H₁₈INO₃
Molecular Weight:	387.217
Synonyms:	1,3-Dihydro-3-(3-iodopropyl)-7,8-dimethoxy-2H-3-Benzazepin-2-one;3-(3-Iodopropyl)-7,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one;
EINECS:	604-658-5
Density:	1.514 g/cm³
Boiling Point:	504.51 °C at 760 mmHg
Flash Point:	258.919 °C
PSA:	38.77000
LogP:	2.82220

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Specification

The systematic name of 2H-3-Benzazepin-2-one,1,3-dihydro-3-(3-iodopropyl)-7,8-dimethoxy- is 3-(3-iodopropyl)-7,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one. With the CAS registry number 148870-57-9, it is also named as 7,8-Dimethoxy-3-(3-iodopropyl)-1,3-dihydro-2H-3-benzazepin-2-one. In addition, its molecular formula is C₁₅H₁₈INO₃ and molecular weight is 387.2128.

The other characteristics of 2H-3-Benzazepin-2-one,1,3-dihydro-3-(3-iodopropyl)-7,8-dimethoxy- can be summarized as: (1)ACD/LogP: 3.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.94; (4)ACD/LogD (pH 7.4): 3.94; (5)ACD/BCF (pH 5.5): 579.11; (6)ACD/BCF (pH 7.4): 579.11; (7)ACD/KOC (pH 5.5): 3305.13; (8)ACD/KOC (pH 7.4): 3305.13; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 86.62 cm³; (15)Molar Volume: 255.7 cm³; (16)Polarizability: 34.34×10^-24cm³; (17)Surface Tension: 45.6 dyne/cm; (18)Density: 1.513 g/cm³; (19)Flash Point: 258.9 °C; (20)Enthalpy of Vaporization: 77.4 kJ/mol; (21)Boiling Point: 504.5 °C at 760 mmHg; (22)Vapour Pressure: 2.64E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: COc1cc2\C=C/N(CCCI)C(=O)Cc2cc1OC
(2)InChI: InChI=1/C15H18INO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
(3)InChIKey: VWPSZWNLEFZFQB-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C15H18INO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
(5)Std. InChIKey: VWPSZWNLEFZFQB-UHFFFAOYSA-N