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Home> Encyclopedia > Hot Product Listed M   > Mycophenolate mofetil
128794-94-5 structure

Mycophenolate mofetil

Iupac Name:2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CAS No.:128794-94-5
EINECS(EC#): 12879-494-5
Molecular Weight:433.49
Molecular Formula:C23H31NO7 (isomer)
Names and Identifiers
Synonyms

(4E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)4-hexenoic Acid 4-methyl-2-(4-morpholinyl)ethyl Ester (4E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid 2-morpholin-4-ylethyl ester (E)-2-Morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-m (E)-2-Morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate (E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic Acid 2-(4-Morpholinyl)ethyl Ester (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester 007M346 115007-34-6 128794-94-5 2-(4-Morpholinyl)ethyl (E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate 2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate 2-morpholin-4-ylethyl (4E)-6-[4-hydroxy-7-methyl-6-(methyloxy)-3-oxo-1,3-dihydro-2-benzofuran-5-yl]-4-methylhex-4-enoate 2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate 2-morpholin-4-ylethyl (e)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1h-isobenzofuran-5-yl)-4-methyl-hex-4-enoate 2-morpholin-4-ylethyl (E)-6-(6-methoxy-7-methyl-4-oxidanyl-3-oxidanylidene-1H-2-benzofuran-5-yl)-4-methyl-hex-4-enoate 2-morpholin-4-ylethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate 2-Morpholinoethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate 2-Morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate 2-morpholinoethyl 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)- 4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (E)- 4-Hexenoic acid,3-dihydro-4-hydroxy-6-methoxy-7-methyl -3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (4E) 4-HEXENOIC ACID,6-(1,3-DIHYDRO-4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-5-ISOBENZOFURANYL)-4-METHYL-,2-(4-MORPHOLINYL)ETHYL ESTER 6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-m 9242ECW6R0 A803280 A805863 AB0125583 AB01274794_03 AB01274794_04 AB01274794-01 AB01274794-02 AB07560 ABP000539 AC-1562 AC1NQXZW AC1Q6O6X ACT01993 AJ-78121 AKOS005720900 ALBB-027273 AN-14797 AN-33289 AOB5505 BBL029073 BC225627 BC283431 BCP12786 BCP27678 BCP9000969 BRD-K92428153-001-01-0 C07908 C23H31NO7 CAS-128794-94-5 CCG-213315 CellCept Cellcept (TN) Certified Reference Material CHEBI:8764 CHEBI:93612 CHEMBL1456 CS-2135 D00752 DB00688 DSSTox_CID_3340 DSSTox_GSID_23340 DSSTox_RID_76982 DTXSID3023340 GTPL6831 HMS2090A03 HSDB 7436 HY-B0199 I01-0898 I06-1947 J-005626 J90063 KS-1209 Linfonex LS-172272 LS-75572 M2387 Macophenolate Mofetil ME-MPA MFCD00867568 MLS003915627 MLS004774133 MLS006011929 MMF CellCept(TM) Mofetil mycophenolate morpholinoethyl (E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate Morpholinoethyl E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate Morpholinoethyl E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate Munoloc MYCOPHENLATE MOFETIL Mycophenolate Mycophenolate mofetil Mycophenolate mofetil (CellCept) Mycophenolate mofetil (JAN/USAN) Mycophenolate mofetil [USAN:USP] Mycophenolate mofetil for peak identification, European Pharmacopoeia (EP) Reference Standard Mycophenolate mofetil Teva Mycophenolate mofetil(CellCept)/ Mycophenolate mofetil, >=98% (HPLC) Mycophenolate mofetil, 98% Mycophenolate mofetil, European Pharmacopoeia (EP) Reference Standard Mycophenolate Mofetil, Pharmaceutical Secondary Standard Mycophenolate mofetil, United States Pharmacopeia (USP) Reference Standard Mycophenolatemofetil Mycophenolate-mofetil-(CellCept) Mycophenolatmofetil Mycophenolic acid morpholinoethyl ester MycophenolicAcid-2-(4-Morpholinyl)ethylEster Mycophenylate mofetil Myfenax NCGC00159459-02 NCGC00159459-03 NCGC00159459-04 NSC724229 NSC-724229 NSC758905 NSC-758905 Pharmakon1600-01504567 Q-101316 R3925 R-99 RS 61443 RS61443 RS-61443 RS-61443-190 RTGDFNSFWBGLEC-SYZQJQIISA-N s1501 SC-19049 SCHEMBL218782 SCHEMBL4195 SMR002544686 SMR004703518 SR-05000001485 SR-05000001485-1 SR-05000001485-2 ST24035026 STL146382 SW219893-1 TL8000648 TM-MMF Tox21_111686 Tox21_111686_1 UNII-9242ECW6R0 ZINC21297660

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+
InChkey
RTGDFNSFWBGLEC-SYZQJQIISA-N
Canonical Smiles
CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC
Isomers Smiles
CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC
Properties
Appearance
white to beige
Density
1.222
Melting Point
95-96°C
Boiling Point
637.6 °C at 760 mmHg
Vapour
7.51E-17mmHg at 25°C
Refractive Index
1.557
Flash Point
339.4 °C
Solubility
Freely soluble in acetone, soluble in methanol, and sparingly soluble in ethanol
In water, 43 mg/L at pH 7.4, temp not specified
Color/Form
white to beige
HS Code
29349990
Storage temp
Store at RT
Safety and Handling
Hazard Codes
Xn
Risk Statements
22
Safety Statements
22-24/25
Transport
UN 3077 9 / PGIII
Formulations/Preparations
Parenteral: For injection: 500 mg (of mycophenolate mofetil), CellCept ( contains polysorbate 80), (Roche). /Mycophenolate mofetil hydrochloride/
Oral: Capsules: 250 mg, CellCept, (Roche); For oral suspension: 200 mg/mL , CellCept ( contains aspartame), (Roche); Tablets: 500 mg, CellCept, (Roche).
Exposure Standards and Regulations
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl mycophenolate mofetil hydrochloride, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Mycophenolate mofetil hydrochloride/
Octanol/Water Partition Coefficient
log Kow = 2.38 at pH 7.4
Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:433.49g/mol
  • Molecular Formula:C23H31NO7
  • Compound Is Canonicalized:True
  • Exact Mass:433.21
  • Monoisotopic Mass:433.21
  • Complexity:646
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:94.5A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBAAAAHgAACAAADAThmAYCDoMABgCI AiDSCAACCAAkIAAAiAEMCMgOJzaGNRqDcWAl4BWYuQfK7PzO4AADCAAYAADAAAYQADAAAAAAAAAA AA==
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