METHYL 2,5-DIHYDROXYCINNAMATE

The 2-Propenoic acid,3-(2,5-dihydroxyphenyl)-, methyl ester, with the CAS registry number 63177-57-1, is also known as 2,5-Dihydroxycinnamic acid methyl ester. It belongs to the product categories of Aromatic Cinnamic Acids, Esters and Derivatives; All Inhibitors; Inhibitors; Tyrosine Kinase Inhibitors. This chemical's molecular formula is C₁₀H₁₀O₄ and molecular weight is 194.18. Its IUPAC name is called methyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate. This chemical's classification codes are Antineoplastic agents; Cross-Linking Reagents; Enzyme inhibitors; Indicators and Reagents; Protein Tyrosine Kinase (PTK) Inhibitors. This chemical is yellow-brown crystalline powder which can be used as a stable erbstatin analogue that inhibits tyrosine kinase.

Physical properties of 2-Propenoic acid,3-(2,5-dihydroxyphenyl)-, methyl ester: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): 1.5; (5)ACD/BCF (pH 5.5): 8.21; (6)ACD/BCF (pH 7.4): 8.06; (7)ACD/KOC (pH 5.5): 157.13; (8)ACD/KOC (pH 7.4): 154.11; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.628; (13)Molar Refractivity: 52.31 cm³; (14)Molar Volume: 147.2 cm³; (15)Surface Tension: 57 dyne/cm; (16)Density: 1.318 g/cm³; (17)Flash Point: 163.3 °C; (18)Enthalpy of Vaporization: 67.7 kJ/mol; (19)Boiling Point: 400.7 °C at 760 mmHg; (20)Vapour Pressure: 5.38E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels cause damage to health. It is toxic by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C=CC1=C(C=CC(=C1)O)O
(2)Isomeric SMILES: COC(=O)/C=C/C1=C(C=CC(=C1)O)O
(3)InChI: InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+
(4)InChIKey: BQCNSTFWSKOWMA-GORDUTHDSA-N