CAS No.68016-05-7,4-((5-(Carbamoyl)-2-methoxyphenyl)azo)-3-hydroxy-N-phenylnaphthalene-2-carboxamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	68016-05-7
Name:	4-((5-(Carbamoyl)-2-methoxyphenyl)azo)-3-hydroxy-N-phenylnaphthalene-2-carboxamide

Formula:	C₂₅H₂₀N₄O₄
Molecular Weight:	440.4507
Synonyms:	2-Naphthalenecarboxamide,4-[[5-(aminocarbonyl)-2-methoxyphenyl]azo]-3-hydroxy-N-phenyl- (9CI);C.I.Pigment Red 245;
EINECS:	268-171-6
Density:	1.33 g/cm³
Melting Point:	330-340ºC
Boiling Point:	639.5 °C at 760 mmHg
Flash Point:	340.5 °C
Solubility:	<0.1 g/100 mL at 22 ºC in water
PSA:	126.37000
LogP:	6.09390

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Specification

The Pigment Red 245, with the CAS registry number 68016-05-7, is also known as 2-Naphthalenecarboxamide, 4-[2-[5-(aminocarbonyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-phenyl-. Its EINECS registry number is 268-171-6. This chemical's molecular formula is C₂₅H₂₀N₄O₄ and molecular weight is 440.45. What's more, its IUPAC name is (4Z)-4-[(5-Carbamoyl-2-methoxyphenyl)hydrazinylidene]-3-oxo-N-phenylnaphthalene-2-carboxamide and systematic name is called 4-(5-Carbamoyl-2-methoxy-phenyl)azo-3-hydroxy-N-phenyl-naphthalene-2-carboxamide.

Physical properties about Pigment Red 245 are: (1) ACD/LogP: 5.58; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 5.58; (4) ACD/LogD (pH 7.4): 5.58; (5) #H bond acceptors: 8; (6) #H bond donors: 4; (7) #Freely Rotating Bonds: 7; (8) Polar Surface Area: 126.37 Å²; (9) Index of Refraction: 1.666; (10) Molar Refractivity: 122.4 cm³; (11) Molar Volume: 328.9 cm³; (12) Surface Tension: 54.9 dyne/cm; (13) Density: 1.33 g/cm³; (14) Flash Point: 340.5 °C; (15) Enthalpy of Vaporization: 97.87 kJ/mol; (16) Boiling Point: 639.5 °C at 760 mmHg; (17) Vapour Pressure: 5.99E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: COc4ccc(cc4N=Nc2c3ccccc3cc(C(=O)Nc1ccccc1)c2O)C(N)=O
(2) InChI: InChI=1/C25H20N4O4/c1-33-21-12-11-16(24(26)31)14-20(21)28-29-22-18-10-6-5-7-15(18)13-19(23(22)30)25(32)27-17-8-3-2-4-9-17/h2-14,30H,1H3,(H2,26,31)(H,27,32)
(3) InChIKey: ZWPGSNPNNSTONK-UHFFFAOYAL