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Fumaritine

CAT: 0013-GTR19229457-01Size: 1 mgDry Ice: NoHazardous: No
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Description
Fumaritine (CAS 24181-78-0) is a natural alkaloid used as a reference standard. It serves as a key compound in phytochemical research for the identification and quantification of related alkaloids in plant extracts and in pharmacological studies.
CAS Number
24181-78-0
Smiles
COc1cc2CCN (C) C3 (Cc4ccc5OCOc5c4C3O) c2cc1O
Molecular Formula
C20H21NO5
Molecular Weight
355.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinoline]-7',8-diol, 3',4',6,8-tetrahydro-6'-methoxy-2'-methyl-, (7S-trans)-

Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinoline]-7',8-diol, 3',4',6,8-tetrahydro-6'-methoxy-2'-methyl-, (7S-trans)- has been reported in Fumaria barnolae, Fumaria officinalis, and Fumaria vaillantii with data available.

CAS Number24181-78-0
PubChem CID366269
IUPAC Name6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol
Molecular FormulaC20H21NO5
Molecular Weight355.4
XLogP2
Topological Polar Surface Area71.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity546
SMILES
CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)O)OC
InChI
InChI=1S/C20H21NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3
InChIKey
YUIGSRGRYOBFRF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinoline]-7',8-diol, 3',4',6,8-tetrahydro-6'-methoxy-2'-methyl-, (7S-trans)-
CAS: 24181-78-0
CID: 366269
Formula: C20H21NO5
MW: 355.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.4
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass355.14197277
Monoisotopic Mass355.14197277
Topological Polar Surface Area71.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity546
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5790713Fumaritine
T124559-01Fumaritine N-oxide

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