6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoic acid | CAS No. 24280-93-1

6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoic acid

Basic Information

CAS Number

24280-93-1

Molecular Formula

C17H20O6

Molecular Weight

320.34 g/mol

AD

Basic Physical Properties

Melting Point

141.0 to 145.0 deg-C

Boiling Point

611.6°C at 760 mmHg

Solubility

methanol: 50 mg/mL, clear, colorless to faintly yellow

Refractive Index

1.5200 (estimate)

CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)O

InChI

InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)

InChIKey

HPNSFSBZBAHARI-UHFFFAOYSA-N

LogP

2.73322

pKa

4.5(at 25℃)

Topological Polar Surface Area

93.06000000000002 Ų

Hydrogen Bond Donor/Acceptor

2 / 6

Complexity

486

Safety Information

View Safety Information

GHS Hazard Pictograms

H302H302
H341H341

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H341 Suspected of causing genetic defects
Germ cell mutagenicity

Hazard Class

Class 6.1(b) Class 6.1(b)

Toxicity

LD50 in mice (mg/kg): >1250 orally; 972.9±77 i.p. (Williams)

Synonyms & References

English

  • Micofenolico acido
  • Mycophenolic acid, >=98%
  • SMR000471887
  • MYCOPHENOLIC ACID [MART.]
  • TNP00198
  • Tocris-1505
  • CCRIS 5565
  • Pharmakon1600-01500674
  • BRD-K63750851-001-06-6
  • AB00052466-14
  • UNII-HU9DX48N0T
  • Acide mycophenolique
  • Acido micofenolico [INN-Spanish]
  • Tox21_110610
  • NCGC00025190-05
  • MPA - Mycophenolate
  • (4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic Acid (Mycophenolic Acid)
  • MYCOPHENOLIC ACID (MART.)
  • Mycophenolic acid, powder, BioReagent, suitable for cell culture, >=98%
  • SDCCGMLS-0066618.P001
  • NSC-129185
  • EINECS 246-119-3
  • EN300-1273238
  • MYCOPHENOLIC ACID [USAN]
  • E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid
  • NSC 129185
  • DS-1638
  • (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxohydroisobenzofuran-5-yl)-4-methylhex -4-enoic acid
  • EN300-122327
  • 4-Hexenoic acid,6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)-
  • SW196951-2

MDL Number

MFCD00036814

Customs Code

2932209090

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