3-aminopyridine-4-carboxylic acid

• ChemBase ID: 36957
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(C(=O)O)c(N)cncc1
• Canonical SMILES: OC(=O)c1ccncc1N
• InChI: InChI=1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)
• InChIKey: FYEQKMAVRYRMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridine-4-carboxylic acid
• IUPAC Traditional name: 3-aminopyridine-4-carboxylic acid
• Synonyms: 3-Amino-4-pyridinecarboxylic Acid; 3-Amino-4-picoline; 3-Amino Isonicotinic Acid; 3-aminopyridine-4-carboxylic acid; 3-Aminoisonicotinic acid; 3-Aminopyridine-4-carboxylic acid; 3-Amino-4-carboxypyridine; 3-Aminoisonicotinic acid; 3-Aminopyridine-4-carboxylic acid; 3-氨基异烟酸; 3-氨基吡啶-4-羧酸

Database IDs

• CAS Number: 7529-20-6; 7579-20-6
• MDL Number: MFCD00137840
• PubChem SID: 161000264
• PubChem CID: 459531

CALCULATED PROPERTIES

• Acid pKa: 4.3780713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9587417
• LogD (pH = 7.4): -2.7017367
• Log P: 0.029902669
• Molar Refractivity: 35.8577 cm^3
• Polarizability: 12.960805 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Yellow to Brown Solid
• Melting Point: 287-291°C; 298 - 299 °C; 300°C; 303-305°C (dec.); 305 - 310°C; 305-310 °C; ca 280°C dec.
• Hydrophobicity(logP): 0.637

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338

Product Information

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

DETAILS

Sigma Aldrich - 710849

Packaging
1 g in glass bottle