CAS No.167869-21-8,PD 98059 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	167869-21-8
Name:	PD 98059

Formula:	C₁₆H₁₃NO₃
Molecular Weight:	267.284
Synonyms:	NSC 679828;2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one;
Density:	1.3 g/cm³
Melting Point:	164～165℃
Boiling Point:	453.142 °C at 760 mmHg
Flash Point:	221.938 °C
Solubility:	ethanol: 0.6 mg/mL
Appearance:	yellow solid
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	22
Transport Information:	UN 2811 6.1/PG 3
PSA:	65.46000
LogP:	3.63200

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Specification

The 4H-1-Benzopyran-4-one,2-(2-amino-3-methoxyphenyl)-, with CAS registry number 167869-21-8, belongs to the following product categories: (1)Flavone; (2)Pharmacetical; (3)Protein Kinase; (4)Signalling. It has the systematic name of 2-(2-amino-3-methoxyphenyl)-4H-chromen-4-one. This chemical is a kind of yellow solid. And it should be stored at the temperature of −20°C. This chemical is harmful if swallowed.

Physical properties of 4H-1-Benzopyran-4-one,2-(2-amino-3-methoxyphenyl)-: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 41.39; (6)ACD/BCF (pH 7.4): 41.39; (7)ACD/KOC (pH 5.5): 500.02; (8)ACD/KOC (pH 7.4): 500.05; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 75.12 cm³; (15)Molar Volume: 205.5 cm³; (16)Polarizability: 29.78×10^-24cm³; (17)Surface Tension: 56 dyne/cm; (18)Density: 1.3 g/cm³; (19)Flash Point: 221.9 °C; (20)Enthalpy of Vaporization: 71.25 kJ/mol; (21)Boiling Point: 453.1 °C at 760 mmHg; (22)Vapour Pressure: 2.12E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c3c(O/C(=C/1)c2cccc(OC)c2N)cccc3
(2)InChI: InChI=1/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
(3)InChIKey: QFWCYNPOPKQOKV-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
(5)Std. InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N