Standard Compound Records

Database Entry: cq_03549

2D-Structure

3D-Structure

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Basic Information

Name:2-Quinolinecarboxylic acid;Quinaldinic acid;Quinaldic acid;2-Quinolinecarboxylate;Quinaldate
Synonyms:2-Quinolinecarboxylic acid;Quinaldinic acid;Quinaldic acid;2-Quinolinecarboxylate;Quinaldate;2-Carboxyquinoline;2-Quinolinylcarboxylic acid;5-22-03-00183 (Beilstein Handbook Reference);93-10-7;AI3-18872;BRN 0126322;EINECS 202-218-3;NSC 4882;QUINALDIC ACID;Quinoline-2-carboxylic acid;quinoline-2-carboxylic acid;HMDB00842;;2-Quinolinylcarboxylate;Quinaldinate;Quinolin-2-carboxylate;Quinolin-2-carboxylic acid;Quinoline-2-carboxylate
Molecular Weight:173.16808
Formula:C10H7NO2
CAS:93-10-7
Isomeric SMILES:C1=CC=C2C(=C1)C=CC(=N2)C(=O)O
Canonical SMILES:C1=CC=C2C(=C1)C=CC(=N2)C(=O)O
InChI:InChI=1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
Experimental Water Solubility:14.0 mg/mL [BEILSTEIN]
Predicted Water Solubility:0.754 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.44 [Predicted by ALOGPS]; -0.3 [Predicted by PubChem via XLOGP]; 2.02 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06325
PubChem SID:150160
PubChem CID:7124
ChemIDplus:000093107
CHEBI:18386
HMDB:|HMDB00842|
PDB Component ID:|QND|
MetaCyc ID:|QUINALDATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00470 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00842||

HMDB_EXPERIMENTAL_HSQC: HMDB00842||

HMDB_PREDICTED_HNMR: HMDB00842 ||

HMDB_PREDICTED_CNMR: HMDB00842 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131312,16,311129.5N_AN_AN_A
2C3121213,14,222131.0N_AN_AN_A
3C3161613,20,633128.0N_AN_AN_A
4C3141412,19,444130.0N_AN_AN_A
5C3171715,20,755136.5N_AN_AN_A
6C3151517,18,566121.0N_AN_AN_A
7C4202016,17,1977130.0N_AN_AN_A
8C4191914,20,1088145.5N_AN_AN_A
9C4181815,11,1099148.5N_AN_AN_A
10C4111118,9,81010167.5N_AN_AN_A
11N101019,181111N_AN_AN_AN_A
12O9911,11212N_AN_AN_AN_A
13O88111312N_AN_AN_AN_A
14H3313N_AN_A7.58N_AN_AN_A
15H2212N_AN_A7.74N_AN_AN_A
16H6616N_AN_A7.95N_AN_AN_A
17H4414N_AN_A8.05N_AN_AN_A
18H7717N_AN_A8.43N_AN_AN_A
19H5515N_AN_A8.23N_AN_AN_A
20H119N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00842||

C12N14 Mass data:173.047678474
C13N14 Mass data:183.081226852
C12N15 Mass data:174.044713367
C13N15 Mass data:184.078261745

Miscellanea

Order_Status:DONE
Organism:hsa; meta
Location:Fridge C UW Box 4 G6
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: