6-aminopyridine-2-carboxylic acid

• ChemBase ID: 16288
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1c(nc(cc1)N)C(=O)O
• Canonical SMILES: Nc1cccc(n1)C(=O)O
• InChI: InChI=1S/C6H6N2O2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)
• InChIKey: NMCKJFCJIHCHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyridine-2-carboxylic acid
• IUPAC Traditional name: 6-aminopyridine-2-carboxylic acid
• Synonyms: 6-Amino-pyridine-2-carboxylic acid; 6-Amino-pyridine-2-carboxylic acid; 6-Aminopicolinic acid; 6-Aminopyridine-2-carboxylic acid; 6-Aminopyridine-2-carboxylic acid; 6-氨基吡啶-2-羧酸

Database IDs

• CAS Number: 23628-31-1
• MDL Number: MFCD00233711
• PubChem SID: 160979595
• PubChem CID: 351652

CALCULATED PROPERTIES

• Acid pKa: 1.7343477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5583862
• LogD (pH = 7.4): -1.8719089
• Log P: -1.5541048
• Molar Refractivity: 35.7992 cm^3
• Polarizability: 12.964722 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310 - 312°C; 320°C(dec); ca 295°C dec.
• Hydrophobicity(logP): 0.937

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338-P301-P302+P352

Product Information

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

DETAILS

Sigma Aldrich - ADE000315

Other Notes
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