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52239-04-0

Basic Information
CAS No.: 52239-04-0
Name: methyl N-ethyl-N-[4-[(5-nitro-2,1-benzisothiazol-3-yl)azo]phenyl]-beta-alaninate
Article Data: 4
Molecular Structure:
Molecular Structure of 52239-04-0 (methyl N-ethyl-N-[4-[(5-nitro-2,1-benzisothiazol-3-yl)azo]phenyl]-beta-alaninate)
Formula: C19H19N5O4S
Molecular Weight: 413.457
Synonyms: b-Alanine,N-ethyl-N-[4-[(5-nitro-2,1-benzisothiazol-3-yl)azo]phenyl]-, methyl ester(9CI);2,1-Benzisothiazole, b-alanine deriv.;C.I. 11124;C.I. Disperse Blue 148;Dianix Dark Blue SE3RT;Disperse Blue 148;Palanil Dark Blue 3RT;
EINECS: 257-779-7
Density: 1.38 g/cm3
Boiling Point: 597.5 °C at 760 mmHg
Flash Point: 315.2 °C
PSA: 141.21000
LogP: 5.53250
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Specification

The β-Alanine,N-ethyl-N-[4-[2-(5-nitro-2,1-benzisothiazol-3-yl)diazenyl]phenyl]-, methylester, with CAS registry number 52239-04-0, belongs to the following product category: Organics. It has the systematic name of methyl 3-[ethyl-[4-[(5-nitro-2,1-benzothiazol-3-yl)azo]phenyl]amino]propanoate. And the chemical formula of this chemical is C19H19N5O4S. What's more, its EINECS is 257-779-7.

Physical properties of β-Alanine,N-ethyl-N-[4-[2-(5-nitro-2,1-benzisothiazol-3-yl)diazenyl]phenyl]-, methylester: (1)ACD/LogP: 4.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.95; (4)ACD/LogD (pH 7.4): 4.95; (5)#H bond acceptors: 9; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 9; (8)Polar Surface Area: 141.21 Å2; (9)Index of Refraction: 1.662; (10)Molar Refractivity: 110.92 cm3; (11)Molar Volume: 299.5 cm3; (12)Polarizability: 43.97×10-24cm3; (13)Surface Tension: 56.6 dyne/cm; (14)Density: 1.38 g/cm3; (15)Flash Point: 315.2 °C; (16)Enthalpy of Vaporization: 89 kJ/mol; (17)Boiling Point: 597.5 °C at 760 mmHg; (18)Vapour Pressure: 3.05E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)CCN(CC)c1ccc(cc1)N=Nc2snc3ccc(cc23)[N+]([O-])=O
(2)InChI: InChI=1/C19H19N5O4S/c1-3-23(11-10-18(25)28-2)14-6-4-13(5-7-14)20-21-19-16-12-15(24(26)27)8-9-17(16)22-29-19/h4-9,12H,3,10-11H2,1-2H3
(3)InChIKey: VHLFTCNAACYPDY-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C19H19N5O4S/c1-3-23(11-10-18(25)28-2)14-6-4-13(5-7-14)20-21-19-16-12-15(24(26)27)8-9-17(16)22-29-19/h4-9,12H,3,10-11H2,1-2H3
(5)Std. InChIKey: VHLFTCNAACYPDY-UHFFFAOYSA-N