4-aminopyridine-3-carboxylic acid

• ChemBase ID: 16317
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: C(=O)(c1c(ccnc1)N)O
• Canonical SMILES: OC(=O)c1cnccc1N
• InChI: InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10)
• InChIKey: IASBMUIXBJNMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridine-3-carboxylic acid
• IUPAC Traditional name: 4-aminopyridine-3-carboxylic acid
• Synonyms: 4-Amino-3-pyridinecarboxylic acid; 4-Amino-nicotinic acid; 4-Aminonicotinic acid 99%; 4-Aminopyridine-3-carboxylic acid; 4-Aminonicotinic acid; 4-aminopyridine-3-carboxylic acid; 4-Aminonicotinic acid; 4-Amino-nicotinic acid; 4-氨基吡啶-3-羧酸; 4-氨基烟酸

Database IDs

• CAS Number: 7418-65-7
• MDL Number: MFCD00234183
• PubChem SID: 160979624; 24847244
• PubChem CID: 319979

CALCULATED PROPERTIES

• Acid pKa: 2.8032649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97986066
• LogD (pH = 7.4): -0.9914118
• Log P: -0.98058
• Molar Refractivity: 35.8577 cm^3
• Polarizability: 12.9561405 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°C; 307-312 °C; 344 - 346°C
• Partition Coefficient: -0.324
• Hydrophobicity(logP): 0.637

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 95%; 95+%; 98%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C6H6N2O2

DETAILS

Sigma Aldrich - 11585

Packaging
5 g in poly bottle