Standard Compound Records

Database Entry: cq_04420

2D-Structure

3D-Structure

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Basic Information

Name:Isonicotinic acid
Synonyms:Isonicotinic acid;1,4-Dihydroisonicotinic acid;4-Carboxypyridine;4-Picolinic acid;4-Pyridinecarboxylic acid;55-22-1;AI3-19239;Acide iso-nicotinique [French];EINECS 200-228-2;INA;ISONICOTINIC ACID;NSC 1483;gamma-Picolinic acid;gamma-Pyridinecarboxylic acid;p-Pyridinecarboxylic acid;isonicotinic acid;pyridine-4-carboxylic acid
Molecular Weight:123.1094
Formula:C6H5NO2
CAS:55-22-1
Isomeric SMILES:C1=CN=CC=C1C(=O)O
Canonical SMILES:C1=CN=CC=C1C(=O)O
InChI:InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
Experimental Water Solubility:5200 mg/L [MERCK INDEX (1996)]
Predicted Water Solubility:67.65 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.32 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.28 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07446
PubChem SID:148737
PubChem CID:5922
ChemIDplus:000055221
CHEBI:6032
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|isonicotinic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00220 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C31299,14,411123.5N_AN_A123.29
2C313910,14,521123.5N_AN_A123.29
3C39712,8,233149.5N_AN_A149.76
4C310713,8,343149.5N_AN_A149.76
5C4141012,13,1155138.0N_AN_A123.29
6C411814,7,666169.5N_AN_A164.50
7N869,1077N_AN_AN_AN_A
8O7511,188N_AN_AN_AN_A
9O641198N_AN_AN_AN_A
10H4312N_AN_A7.96N_AN_AN_A
11H5313N_AN_A7.96N_AN_AN_A
12H229N_AN_A9.06N_AN_AN_A
13H3210N_AN_A9.06N_AN_AN_A
14H117N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:123.03202841
C13N14 Mass data:129.052157437
C12N15 Mass data:124.029063303
C13N15 Mass data:130.04919233

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug