CAS No.146998-31-4,4-((4-(DIMETHYLAMINO)PHENYL)AZO)BENZOIC ACID, SUCCINIMIDYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	146998-31-4
Name:	4-((4-(DIMETHYLAMINO)PHENYL)AZO)BENZOIC ACID, SUCCINIMIDYL ESTER
Article Data:	5

Formula:	C₁₉H₁₈N₄O₄
Molecular Weight:	366.376
Synonyms:	4-((4-(Dimethylamino)phenyl)azo)benzoic acid, succinimidyl ester;Dabcylsuccinimidyl ester;2,5-Pyrrolidinedione,1-[[4-[[4-(dimethylamino)phenyl]azo]benzoyl]oxy]- (9CI);
Density:	1.306 g/cm³
Melting Point:	242 °C(dec.)
Boiling Point:	550.702 °C at 760 mmHg
Flash Point:	286.855 °C
Appearance:	white crystal powder
Safety:	24/25
PSA:	91.64000
LogP:	3.32670

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Specification

The systematic name of 4-[4-(Dimethylamino)phenylazo]benzoic acid N-succinimidyl ester is 1-{[(4-{(E)-[4-(dimethylamino)phenyl]diazenyl}phenyl)carbonyl]oxy}pyrrolidine-2,5-dione. With the CAS registry number 146998-31-4, it is also named as Dabcyl N-hydroxysuccinimide ester. The product should be stored at -20 °C. In addition, its molecular formula is C₁₉H₁₈N₄O₄ and molecular weight is 366.37.

The other characteristics of 4-[4-(Dimethylamino)phenylazo]benzoic acid N-succinimidyl ester can be summarized as: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49.09; (6)ACD/BCF (pH 7.4): 49.11; (7)ACD/KOC (pH 5.5): 564.95; (8)ACD/KOC (pH 7.4): 565.14; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 91.64 Å²; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 100.05 cm³; (15)Molar Volume: 280.4 cm³; (16)Polarizability: 39.66×10^-24cm³; (17)Surface Tension: 51.8 dyne/cm; (18)Density: 1.3 g/cm³; (19)Flash Point: 286.9 °C; (20)Enthalpy of Vaporization: 83.08 kJ/mol; (21)Boiling Point: 550.7 °C at 760 mmHg; (22)Vapour Pressure: 3.56E-12 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C3N(OC(=O)c2ccc(/N=N/c1ccc(N(C)C)cc1)cc2)C(=O)CC3
(2)InChI: InChI=1/C19H18N4O4/c1-22(2)16-9-7-15(8-10-16)21-20-14-5-3-13(4-6-14)19(26)27-23-17(24)11-12-18(23)25/h3-10H,11-12H2,1-2H3/b21-20+
(3)InChIKey: IBOVDNBDQHYNJI-QZQOTICOBV
(4)Std. InChI: InChI=1S/C19H18N4O4/c1-22(2)16-9-7-15(8-10-16)21-20-14-5-3-13(4-6-14)19(26)27-23-17(24)11-12-18(23)25/h3-10H,11-12H2,1-2H3/b21-20+
(5)Std. InChIKey: IBOVDNBDQHYNJI-QZQOTICOSA-N