4-aminopyridine-2-carboxylic acid

• ChemBase ID: 67632
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(cc(ccn1)N)C(=O)O
• Canonical SMILES: Nc1cc(ncc1)C(=O)O
• InChI: InChI=1S/C6H6N2O2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H2,7,8)(H,9,10)
• InChIKey: JRZBTJVSAANBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridine-2-carboxylic acid
• IUPAC Traditional name: 4-aminopyridine-2-carboxylic acid
• Synonyms: 4-Aminopyridine-2-carboxylic acid; 4-Aminopicolinic acid; 4-Aminopyridine-2-carboxylic acid 97%; 4-Aminopyridine-2-carboxylic Acid; 4-Aminopicolinic Acid

Database IDs

• CAS Number: 100047-36-7
• MDL Number: MFCD02685671
• PubChem SID: 162033367
• PubChem CID: 2050132

CALCULATED PROPERTIES

• Acid pKa: 2.246582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7100266
• LogD (pH = 7.4): -1.7207103
• Log P: -1.710435
• Molar Refractivity: 35.4857 cm^3
• Polarizability: 12.960807 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethanol; Methanol
• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.717

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - A627805

A useful synthetic intermediate.