CAS No.24310-36-9,1-(TOLUENE-4-SULFONYL)-1,2,3,4-TETRAHYDROBENZO[B]AZEPIN-5-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	24310-36-9
Name:	1-(TOLUENE-4-SULFONYL)-1,2,3,4-TETRAHYDROBENZO[B]AZEPIN-5-ONE
Article Data:	15

Formula:	C₁₇H₁₇NO₃S
Molecular Weight:	315.393
Synonyms:	5H-1-Benzazepin-5-one,1,2,3,4-tetrahydro-1-(p-tolylsulfonyl)- (6CI,7CI,8CI);NSC 105655;1-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydrobenzo[beta]azepin-5-one;
EINECS:	1312995-182-4
Density:	1.287 g/cm3
Melting Point:	126 °C(Solv: methanol (67-56-1))
Boiling Point:	489.668 ºC at 760 mmHg
Flash Point:	249.9 ºC
PSA:	62.83000
LogP:	4.31260

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Specification

The IUPAC name of 1-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydrobenzo[beta]azepin-5-one is 1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-one. With the CAS registry number 24310-36-9, it is also named as 5H-1-Benzazepin-5-one,1,2,3,4-tetrahydro-1-[(4-methylphenyl)sulfonyl]-. The product's category is pharmacetical. In addition, its molecular formula is C₁₇H₁₇NO₃S and molecular weight is 315.39.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.359; (4)ACD/LogD (pH 7.4): 3.359; (5)ACD/BCF (pH 5.5): 210.382; (6)ACD/BCF (pH 7.4): 210.382; (7)ACD/KOC (pH 5.5): 1601.091; (8)ACD/KOC (pH 7.4): 1601.091; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.83 Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 85.377 cm³; (15)Molar Volume: 245.098 cm³; (16)Polarizability: 33.846×10^-24cm³; (17)Surface Tension: 51.284 dyne/cm; (18)Density: 1.287 g/cm³; (19)Flash Point: 249.942 °C; (20)Enthalpy of Vaporization: 75.603 kJ/mol; (21)Boiling Point: 489.668 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Uses of 1-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydrobenzo[beta]azepin-5-one: it can reacts with bromoacetic acid ethyl ester to get [5-hydroxy-1-(toluene-4-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl]-acetic acid ethyl ester.

This reaction needs Zn-powder, benzene and diethyl ether to heating. The yield is 86.3 %.

People can use the following data to convert to the molecule structure.
SMILES:Cc1ccc(cc1)S(=O)(=O)N2CCCC(=O)c3c2cccc3
InChI:InChI=1/C17H17NO3S/c1-13-8-10-14(11-9-13)22(20,21)18-12-4-7-17(19)15-5-2-3-6-16(15)18/h2-3,5-6,8-11H,4,7,12H2,1H3
InChIKey:OTPIOAHUBNERHE-UHFFFAOYAE
Std. InChI:InChI=1S/C17H17NO3S/c1-13-8-10-14(11-9-13)22(20,21)18-12-4-7-17(19)15-5-2-3-6-16(15)18/h2-3,5-6,8-11H,4,7,12H2,1H3
Std. InChIKey:OTPIOAHUBNERHE-UHFFFAOYSA-N