6-aminopyridine-3-carboxylic acid

• ChemBase ID: 13768
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(cnc(cc1)N)C(=O)O
• Canonical SMILES: Nc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)
• InChIKey: ZCIFWRHIEBXBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyridine-3-carboxylic acid
• IUPAC Traditional name: 6-aminopyridine-3-carboxylic acid
• Synonyms: 6-Amino-3-pyridinecarboxylic Acid; 6-Amino Nicotinic Acid; 6-Aminonicotinic acid; 6-Aminonicotinic acid; 6-Aminonicotinic acid; 2-Aminopyridine-5-carboxylic acid; 6-Aminopyridine-3-carboxylic acid; 6-Amino-3-carboxypyridine; 6-Aminonicotinic acid 98%; 6-Aminopyridine 3-carboxylic acid; 6-Aminopyridine-3-carboxylic acid; 6-aminopyridine-3-carboxylic acid; 6-氨基烟酸; 6-氨基吡啶-3-羧酸; 6-氨基烟酸

Database IDs

• CAS Number: 3167-49-5
• EC Number: 221-630-4
• MDL Number: MFCD00006326
• Beilstein Number: 115992
• Merck Index: 14456
• PubChem SID: 24852983; 160977075
• PubChem CID: 18496

CALCULATED PROPERTIES

• Acid pKa: 1.9788471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5391711
• LogD (pH = 7.4): -2.2224789
• Log P: -1.5144106
• Molar Refractivity: 36.1712 cm^3
• Polarizability: 12.958356 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White To Light Yellow Crystalline Solid
• Melting Point: >300 °C(lit.); >300°C (dec); 300 - 302°C; 308-310°C; 320(dec.)°C; ca 320°C dec.
• Hydrophobicity(logP): 0.517

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (NT); 95%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H6N2O2

DETAILS

Sigma Aldrich - 216879

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - A618385

Antiproliferative.

REFERENCES

• Iwata, K., et al.: Biosci. Biotechnol. Biochem., 67, 1132 (2003)