5-aminopyridine-3-carboxylic acid

• ChemBase ID: 12811
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(cncc(c1)C(=O)O)N
• Canonical SMILES: Nc1cc(cnc1)C(=O)O
• InChI: InChI=1S/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)
• InChIKey: BYIORJAACCWFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopyridine-3-carboxylic acid
• IUPAC Traditional name: 5-aminopyridine-3-carboxylic acid
• Synonyms: 5-Amino-nicotinic acid; 5-Aminonicotinic acid; 5-Aminonicotinic acid; 5-Aminopyridine-3-carboxylic acid; 5-Amino-3-carboxypyridine; 5-Aminonicotinic acid; 5-Aminopyridine-3-carboxylic acid; 5-aminopyridine-3-carboxylic acid; 5-氨基吡啶-3-羧酸; 5-氨基烟酸

Database IDs

• CAS Number: 24242-19-1
• MDL Number: MFCD00129116
• Beilstein Number: 115848
• PubChem SID: 160976118
• PubChem CID: 354316

CALCULATED PROPERTIES

• Acid pKa: 2.3789613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5703903
• LogD (pH = 7.4): -2.9754107
• Log P: -1.3924979
• Molar Refractivity: 35.8577 cm^3
• Polarizability: 12.959581 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.286
• Hydrophobicity(logP): 0.407

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 672513

Packaging
1 g in poly tube
5 g in poly bottle