Tìm theo
Citraconic acid
Các tên gọi khác (11 ) :
  • (2E)-2-METHYLBUT-2-ENEDIOIC ACID
  • 2-methylfumarate
  • 2-Methylfumaric acid
  • cis-Methylbutenedioic acid
  • Citraconate
  • Kyselina mesakonova
  • mesaconate
  • mesaconic acid
  • Methylfumaric acid
  • METHYLMALEIC ACID
  • trans-2-Methyl-2-butenedioic acid
Thuốc Gốc
Small Molecule
CAS: 498-23-7
CTHH: C5H6O4
PTK: 130.0987
Citraconic acid is one of the isomeric dicarboxylic acids produced by the distillation of citric acid, or as metabolites by microorganisms, cis-CH3-C(CO2H)=CHCO2H; the trans-isomer is mesaconic acid.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C5H6O4
Phân tử khối
130.0987
Monoisotopic mass
130.02660868
InChI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
InChI Key
InChIKey=HNEGQIOMVPPMNR-IHWYPQMZSA-N
IUPAC Name
(2Z)-2-methylbut-2-enedioic acid
Traditional IUPAC Name
citraconic acid
SMILES
C\C(=C\C(O)=O)C(O)=O
Độ tan chảy
93.5 °C
Độ hòa tan
7.83E+005 mg/L (at 25 °C)
logP
0.35
logS
-0.91
pKa (strongest acidic)
2.5
PSA
74.6 Å2
Refractivity
28.96 m3·mol-1
Polarizability
11.17 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-2
Number of Rings
0
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04734
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=643798
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505839
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C02226
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