Basic information
- CAS
1076198-64-5- Standard SMILES
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2- InChIKey
RTGDFNSFWBGLEC-UHFFFAOYSA-N- Molecular formula
- C23H31NO7
- Average molar mass
- 433.5 g/mol
- Monoisotopic mass
- 433.21005233
Names & identifiers
- Preferred name
- 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester
- IUPAC
- 2-morpholin-4-ylethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
- English name
- (4Z)-Mycophenolate Mofetil (EP Impurity C)
- Molecular formula
- C23H31NO7
- Molecular weight
- 433.49
Names & synonyms
1076198-64-56-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl esterMycophenolate Mofetil (E/Z mixture)C23H31NO7Mycophenolate Mofetil (Rs-61443)NCGC00159459-02SCHEMBL218782Mycophenolate Mofetil (Mixture of E and Z Isomers)SCHEMBL29571382DTXSID80861297HMS3654P16Mycophenolate Mofetil Impurity 32
Show more names
EP ImpuEP IMpurity CRTGDFNSFWBGLEC-TVPGTPATSA-N(4Z)-Mycophenolate Mofetil (EP Impurity C)Mycophenolate Mofetil Impurity 3(Mycophenolate Mofetil EP Impurity C)2-(4-Morpholinyl)ethyl 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate2-(Morpholin-4-yl)ethyl (4Z)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoaye
BTB19864s1501AKOS030228217AB075602-morpholin-4-ylethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoateDB-062658Q271653052-(Morpholin-4-yl)ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 94.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 646
Physicochemical properties
- Boiling point
- 637.6 · 637.6±55.0 °C(Predicted)
- Density
- 1.222 · 1.222±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 9.87 · 9.87±0.20(Predicted)
- form
- Solid
- color
- White to Off-White Waxy
- Stability
- Light sensitive
Chemistry & industry
Applications
UsesMycophenolate Mofetil is an intermediate in the synthesis of (4Z)-Mycophenolate Mofetil (M831455), a degradation product of Mycophenolate mofetil, an immunosuppressant.
UsesDegradation product of Mycophenolate mofetil. EP impurity C
Suppliers23 total
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
深圳市简一生物科技有限公司0755-84826604 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海皓之翔生物科技有限公司（原上海拓青化工有限公司）
Related reactions
2 records
Compound notes
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