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4-{[(4-Carboxy-5-methyl(2-furyl))methylthio]methyl}-5-methylfuran-2-carboxylic acid , CAS No.C668559

COA COA
  • Molecular Weight:  310.32
  • PubChem CID: 877361
In stock
Item Number
C668559
Grouped product items
SKU Size
Availability
 Price Qty
C668559-1mg
1mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$999.90
C668559-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$2,999.90
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Bulk Order  SDS  DATASHEET  Specification Sheet

Basic Description

Synonyms SMR000104740 | MLS000108789 | Cambridge id 5925552 | MLS003904956 | HMS2172F21 | HMS3312E09 | BDBM50262041 | AKOS003241308 | 4-{[(4-carboxy-5-methyl(2-furyl))methylthio]methyl}-5-methylfuran-2-carboxylic acid | PD085994 | AB00101007-01 | SR-01000223501 |

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Furans
Subclass Furoic acid and derivatives
Intermediate Tree Nodes Not available
Direct Parent Furoic acids
Alternative Parents Furan-3-carboxylic acids  Dicarboxylic acids and derivatives  Heteroaromatic compounds  Sulfenyl compounds  Oxacyclic compounds  Dialkylthioethers  Carboxylic acids  Organooxygen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular Framework Aromatic heteromonocyclic compounds
Substituents Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Furoic acid - Dicarboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Thioether - Sulfenyl compound - Dialkylthioether - Oxacycle - Organosulfur compound - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
External Descriptors Not available

Product Properties

ALogP 2.2

Associated Targets(Human)

LIG1 Tchem DNA ligase 1 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
POLB Tchem DNA polymerase beta (23632 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
POLK Tbio DNA polymerase kappa (8653 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
POLI Tchem DNA polymerase iota (116820 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
POLH Tchem DNA polymerase eta (21678 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
LIG1 Tchem DNA ligase 1 (262 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TGR Thioredoxin glutathione reductase (28579 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NS1 Nonstructural protein 1 (33327 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
INCHI InChI=1S/C14H14O6S/c1-7-9(3-12(20-7)14(17)18)5-21-6-10-4-11(13(15)16)8(2)19-10/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKey HPRRSGUVFUNSCJ-UHFFFAOYSA-N
Smiles CC1=C(C=C(O1)C(=O)O)CSCC2=CC(=C(O2)C)C(=O)O
Isomeric SMILES CC1=C(C=C(O1)C(=O)O)CSCC2=CC(=C(O2)C)C(=O)O
Molecular Weight 310.32
Reaxy-Rn 19311342
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19311342&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 310.320 g/mol
XLogP3 2.200
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 7
Rotatable Bond Count 6
Exact Mass 310.051 Da
Monoisotopic Mass 310.051 Da
Topological Polar Surface Area 126.000 Ų
Heavy Atom Count 21
Formal Charge 0
Complexity 401.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

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