Methyl (4E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate

HCID 6478685

Basic information

CAS
31858-66-9
Standard SMILES
COC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey
ZPXRQFLATDNYSS-BJMVGYQFSA-N
Molecular formula
C18H22O6
Average molar mass
334.4 g/mol
Monoisotopic mass
334.14163842

Names & identifiers

Preferred name
Methyl (4E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate
IUPAC
methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
English name
Methyl Mycophenolate (EP Impurity E)
Molecular formula
C18H22O6
Molecular weight
334.36

Names & synonyms

Methyl mycophenolate31858-66-9Mycophenolic Acid Methyl Ester0B5C0EG8E84-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, methyl ester, (4E)-DTXSID501112946Methyl (E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoateMethyl (4E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoateRefChem:1089204DTXCID70154454724243-40-1Methyl Mycophenolate (EP Impurity E)
Show more names
EP Impurity Emycophenolic EP Impurity EMycophenolate Mofetil EP IMP-EMethyl mycophenolate impurity EMycophenolate Mofetil Impurity EMethyl (4E)-6-(4-Hydroxy-6-methoxy-Methyl mycophenolate, 10 mM in DMSO
(E/Z)-Methyl mycophenolateMycophenolate Mofetil EP Impurity EMycophenolate methyl estermethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoateCHEMBL237760(E)-Methyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoatemethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate(E)-methyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate

Database identifiers

CAS
31858-66-9
PubChem CID
6478685
DTXSID
DTXSID501112946
ChEMBL
CHEMBL237760
UNII
0B5C0EG8E8
EC Number
642-332-4
Nikkaji
J2.135.783I

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
82.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
7
Heavy atoms
24

Physicochemical properties

Melting point
105 · 105-106°C
Boiling point
540.4 · 540.4±50.0 °C(Predicted)
Density
1.222 · 1.222±0.06 g/cm3(Predicted)
storage temp.
-20 °C · -20°C Freezer
solubility
Chloroform (Sparingly), Methanol (Slightly, Sonicated)
form
Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Chemistry & industry

Applications

UsesDegradation product of Mycophenolate mofetil. EP Impurity E

Upstream & downstream products

Suppliers70 total

上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技(上海)有限公司17717235263 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Related reactions

20 records

Compound notes

Loading…