5-Hydroxymethyl-2-furancarboxylic acid

Details

• Internal ID: fc88608a-dd07-482c-bae0-e066634be894
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids
• IUPAC Name: 5-(hydroxymethyl)furan-2-carboxylic acid
• SMILES (Canonical): C1=C(OC(=C1)C(=O)O)CO
• SMILES (Isomeric): C1=C(OC(=C1)C(=O)O)CO
• InChI: InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
• InChI Key: PCSKKIUURRTAEM-UHFFFAOYSA-N
• Popularity: 209 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆O₄
• Molecular Weight: 142.11 g/mol
• Exact Mass: 142.02660867 g/mol
• Topological Polar Surface Area (TPSA): 70.70 Ų
• XlogP: 0.00

Synonyms

• 5-Hydroxymethyl-2-furancarboxylic acid
• 5-(hydroxymethyl)furan-2-carboxylic acid
• Sumiki's acid
• 5-Hydroxymethyl-furan-2-carboxylic acid
• 5-Hydroxymethyl-2-furoic acid
• 5-(Hydroxymethyl)-2-furoic acid
• 2-Furancarboxylic acid, 5-(hydroxymethyl)-
• 5-hydroxymethylfuran-2-carboxylic acid
• 2-Furoic acid, 5-(hydroxymethyl)-
• 5-hydroxymethylfuroic acid
• 5-hydroxymethylfuranoic acid
• DTXSID5033098
• CHEBI:89118
• JI63TD4992
• NSC 40739
• NSC-40739
• DTXCID3013098
• HMFA compound
• RefChem:536248
• 2-Furoic acid, 5-(hydroxymethyl)-(8CI)
• 2-Furancarboxylic acid, 5-(hydroxymethyl)-(9CI)
• 675-513-1
• InChI=1/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9
• MFCD03274472
• 5-Hydroxymethyl-2-furoate
• 5-Hydroxymethyl-2-furancarboxylicacid
• Sumikis' Acid
• HMFCA
• 5-hydroxymethylfuroate
• 5-hydroxymethylfuranoate
• BAS 00404252
• Oprea1_060549
• Oprea1_518608
• SCHEMBL50822
• 5-(hydroxymethyl)-2-Furoate
• UNII-JI63TD4992
• CHEMBL468037
• orb1301929
• SCHEMBL6447185
• SCHEMBL8610246
• 5-Hydroxymethyl-2-furanoic acid
• 5-Hydroxymethyl-2-furancarboxylate
• 5-hydroxymethylfurancarboxylic acid
• HMS1681G08
• ALBB-004523
• BCP25291
• NSC40739
• 5-Hydroxymethyl-furan-2-carboxylate
• Tox21_201082
• BBL015780
• GEO-03105
• s6081
• STK256640
• AKOS000505137
• 5-(hydroxymethyl)- 2-Furancarboxylate
• CS-W005241
• FH24420
• HY-W005241
• SB38045
• 5-hydroxymethyl-2-furan-carboxylic acid
• MSK163147-1000M
• NCGC00091546-01
• NCGC00091546-02
• NCGC00091546-03
• NCGC00260669-01
• AC-22968
• AS-18462
• SY062854
• CAS-6338-41-6
• DB-054467
• H1750
• NS00124295
• ST45017747
• EN300-91706
• C20448
• 338H416
• F029067
• 5-hydroxymethyl-2-furancarboxylic acid, AldrichCPR
• Q27161297
• Z385458092
• Sumikis' acid;5-(Hydroxymethyl)-2-furoic acid;NSC 40739
• 5-Hydroxymethyl-2-furoic acid Solution in Methanol, 1000ug/mL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	12589.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.08%	81.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.56%	90.24%
CHEMBL2581	P07339	Cathepsin D	88.02%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.73%	87.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.35%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.79%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.77%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.25%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.50%	95.56%

Plants that contains it

• Homalomena occulta
• Rehmannia glutinosa

Cross-Links

• PubChem: 80642
• NPASS: NPC244293
• ChEMBL: CHEMBL468037
• LOTUS: LTS0243344
• wikiData: Q27161297