Standard Compound Records

Database Entry: cq_01007

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:2-Furoate;2-Furoic acid;2-Furancarboxylic acid;Pyromucic acid
Synonyms:2-Furoate;2-Furoic acid;2-Furancarboxylic acid;Pyromucic acid;2-Carboxyfuran;2-FUROIC ACID;5-18-06-00102 (Beilstein Handbook Reference);88-14-2;AI3-16500;BRN 0110149;CCRIS 2157;EINECS 201-803-0;Kyselina 2-furoova [Czech];Kyselina pyroslizova [Czech];NSC 8842;alpha-Furancarboxylic acid;alpha-Furoic acid;furan-2-carboxylic acid;HMDB00617;;2-Furanoate;2-Furanoic acid;Furancarboxylate;Furancarboxylic acid;Furoate;Furoic acid;Pyromucate;a-Furancarboxylate;a-Furancarboxylic acid;a-Furoate;a-Furoic acid;b-Furancarboxylate;b-Furancarboxylic acid;b-Furoate;b-Furoic acid
Molecular Weight:112.08346
Formula:C5H4O3
CAS:88-14-2
Isomeric SMILES:C1=COC(=C1)C(=O)O
Canonical SMILES:C1=COC(=C1)C(=O)O
InChI:InChI=1/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
Experimental Water Solubility:37.1 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:27.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.64 [POMONA (1987)]
Predicted LogP(octanol-water):0.98 [Predicted by ALOGPS]; 0.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01546
PubChem SID:149928
PubChem CID:6919
ChemIDplus:000088142
CHEBI:30845
HMDB:|HMDB00617|
PDB Component ID:|FOA|
MetaCyc ID:|2-FUROATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00389 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00617||

HMDB_EXPERIMENTAL_HSQC: HMDB00617||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39910,8,311112.0N_AN_A112.1
2C310109,12,422118.5N_AN_A117.7
3C3889,7,233149.0N_AN_A147.0
4C4121210,11,744145.5N_AN_A145.0
5C4111112,6,555165.0N_AN_A159.4
6O6611,166N_AN_AN_AN_A
7O551176N_AN_AN_AN_A
8O778,1288N_AN_AN_AN_A
9H228N_AN_A7.97N_AN_AN_A
10H339N_AN_A6.71N_AN_AN_A
11H4410N_AN_A7.24N_AN_AN_A
12H116N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00617||

C12N14 Mass data:112.016043995
C13N14 Mass data:117.032818184
C12N15 Mass data:112.016043995
C13N15 Mass data:117.032818184

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 2 D5
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: