Basic information
- Name:
4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (4E)-
- Superlist Name:
- Mycophenolate mofetil
- CAS No.:
128794-94-5
- Molecular Structure:
- Formula:
- C23H31NO7
- Molecular Weight:
- 433.49 .
- Deleted CAS:
- 115007-34-6, 140401-05-4
- Synonyms:
- Cellcept (TN);RS 61443;2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate;4-Hexenoic acid,6-(1,3-dihydro-4-hydroxy-6- methoxy-7-methyl-3-oxo-5-isobenzofuranyl)- 4-methyl-,2-(4-morpholinyl)ethyl ester,(4E)-;Mycophenolate;
- Density:
- 1.222 g/cm3
- Melting Point:
- 95-96 °C
- Boiling Point:
- 637.6 °C at 760 mmHg
- Flash Point:
- 339.4 °C
- Appearance:
- White powder
- Risk Codes:
- 22
- Safety Description:
- 22 Details
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Standards and Recommendations
Specification
The Mycophenolate mofetil, with the CAS registry number 128794-94-5, is also known as . It belongs to the product categories of Pharmaceutical Material and Intermeidates; Active Pharmaceutical Ingredients; Immunosuppressant; Aromatics Compounds; Aromatics; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C23H31NO7 and molecular weight is 433.49474. Its IUPAC name is called 2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate. This chemical's classification codes are Immunologic Factors; Immunomodulator; Immunosuppressive agents. Mycophenolate mofetil (MMF)(CellCept by Roche) is a immunosuppressant and prodrug of mycophenolic acid, used extensively in transplant medicine. It is a useful alternative to azathioprine when Aza toxicity precludes use. When you are using this chemical, please be cautious about it. It is harmful if swallowed. You should not breathe its dust.
Physical properties of Mycophenolate mofetil: (1)ACD/LogP: 3.15; (2)ACD/LogD (pH 5.5): 2.14; (3)ACD/LogD (pH 7.4): 3.1; (4)ACD/BCF (pH 5.5): 14.34; (5)ACD/BCF (pH 7.4): 129.6; (6)ACD/KOC (pH 5.5): 121.3; (7)ACD/KOC (pH 7.4): 1096.21; (8)#H bond acceptors: 8; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 11; (11)Index of Refraction: 1.557; (12)Molar Refractivity: 114.22 cm3; (13)Molar Volume: 354.6 cm3; (14)Surface Tension: 48.4 dyne/cm; (15)Density: 1.222 g/cm3; (16)Flash Point: 339.4 °C; (17)Enthalpy of Vaporization: 97.61 kJ/mol; (18)Boiling Point: 637.6 °C at 760 mmHg; (19)Vapour Pressure: 7.51E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC
(2)Isomeric SMILES: CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC
(3)InChI: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
(4)InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N