cis-Aconitic Anhydride
Product Information
Molecular Formula
C6H4O5
Molecular Weight
156.09
Description
cis-Aconitic Anhydride is used in the targeted delivery of Doxorubicin and oligonucleotides.
Synonyms
2,5-Dihydro-2,5-dioxo-3-furanacetic Acid; (2,5-Dioxo-2,5-dihydrofuran-3-yl)acetic Acid; Aconitic anhydride; 3-Furanacetic acid, 2,5-dihydro-2,5-dioxo-; cis-Aconitic acid anhydride; 2-(2,5-dioxo-2,5-dihydrofuran-3-yl)acetic acid; NSC 31662; 1-Propene-1,2,3-tricarboxylic acid, 1,2-anhydride; 1-Propene-1,2,3-tricarboxylic acid, cyclic 1,2-anhydride; Aconityl anhydride
IUPAC Name
2-(2,5-dioxofuran-3-yl)acetic acid
SMILES
C1=C(C(=O)OC1=O)CC(=O)O
InChI
InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)
InChI Key
GVJRTUUUJYMTNQ-UHFFFAOYSA-N
Boiling Point
397.8±25.0°C (Predicted)
Melting Point
75-78°C
Purity
98%
Density
1.621±0.06 g/cm3 (Predicted)
Appearance
Powder or Crystalline
Storage
Store at 2-8°C
Safety Information
Hazards
H314
Precautionary Statement
P280 - P305 + P351 + P338 - P310
Computed Properties
XLogP3
-0.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
156.00587322 g/mol
Monoisotopic Mass
156.00587322 g/mol
Topological Polar Surface Area
80.7Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
262
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
