Pyridine-2-carboxylic acid

ID: ALA72628

Chembl Id: CHEMBL72628

Cas Number: 98-98-6

PubChem CID: 1018

Product Number: P106876

Max Phase: Preclinical

Molecular Formula: C6H5NO2

Molecular Weight: 123.11

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-89 | picolinic acid|98-98-6|2-Picolinic acid|Pyridine-2-carboxylic acid|2-Pyridinecarboxylic acid|2-Carboxypyridine|o-Pyridinecarboxylic acid|alpha-Picolinic acid|alpha-Pyridinecarboxylic acid|PYRIDINECARBOXYLIC ACID|Acide picolique|Pyridine-carboxylique-2|MFCD00006293|2-pyridine carboxylic acid|NSC 171|32075-31-3|AI3-19242|PCL 016|Pyridinecarboxylic acid-(2)|QZV2W997JQ|CHEMBL72628|.alpha.-Pyridinecarboxylic acid|DTXSID7031903|CHEBI:28747|NSC 21209|NSC-171|NCGC00165993-01|Nicogamol|NikogamolShow More⌵

Canonical SMILES:  O=C(O)c1ccccn1

Standard InChI:  InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)

Standard InChI Key:  SIOXPEMLGUPBBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA72628

   2-PICOLINIC ACID

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 123.11

Molecular Weight (Monoisotopic): 123.0320

AlogP: 0.78

#Rotatable Bonds: 1

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.00

CX Basic pKa: 5.52

CX LogP: -0.65

CX LogD: -2.32

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.60

Np Likeness Score: -0.97

References

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Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6