2-aminopyridine-4-carboxylic acid

• ChemBase ID: 15462
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: C(=O)(c1cc(ncc1)N)O
• Canonical SMILES: Nc1nccc(c1)C(=O)O
• InChI: InChI=1S/C6H6N2O2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H2,7,8)(H,9,10)
• InChIKey: QMKZZQPPJRWDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyridine-4-carboxylic acid
• IUPAC Traditional name: 2-aminopyridine-4-carboxylic acid
• Synonyms: 2-Aminopyridine-4-carboxylic acid; 2-Amino-isonicotinic acid; 2-Amino-4-pyridinecarboxylic acid; 2-Aminopyridine-4-carboxylic acid; 2-Aminoisonicotinic acid; 2-Amino-isonicotinic acid; 2-Aminoisonicotinic acid; 2-Aminopyridine-4-carboxylic acid; 2-氨基吡啶-4-羧酸

Database IDs

• CAS Number: 13362-28-2
• EC Number: 000-000-0
• MDL Number: MFCD00233714
• Beilstein Number: 3156
• PubChem SID: 160978769
• PubChem CID: 278396

CALCULATED PROPERTIES

• Acid pKa: 0.87977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5322579
• LogD (pH = 7.4): -1.7399558
• Log P: -1.5287188
• Molar Refractivity: 36.1712 cm^3
• Polarizability: 12.959264 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 300-302°C
• Hydrophobicity(logP): 0.517

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6N2O2

DETAILS

Sigma Aldrich - ADE000133

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis