2-[(2H4)pyridin-3-ylformamido]acetic acid

• ChemBase ID: 175142
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: c1cncc(c1)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1cccnc1
• InChI: InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
• InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₄)pyridin-3-ylformamido]acetic acid
• IUPAC Traditional name: [(^2H₄)pyridin-3-ylformamido]acetic acid
• Synonyms: N-[(3-Pyridinyl-d4)carbonyl]glycine; N-(Nicotinoyl)-d4-glycine; 2-(Nicotinylamino-d4)acetic Acid; NSC 71273-d4; (Nicotinoyl-d4)glycine; (Nicotinyl-d4)glycine; Nicotinuric Acid-d4

Database IDs

• CAS Number: 1216737-36-8
• PubChem SID: 164231052
• PubChem CID: 46782479

CALCULATED PROPERTIES

• Acid pKa: 2.943172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.029622
• LogD (pH = 7.4): -4.1474614
• Log P: -1.4619281
• Molar Refractivity: 43.9608 cm^3
• Polarizability: 16.59217 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - N433502

A labelled Niacin analog for therapeutic use. Antiproliferative.

REFERENCES

• Carlson, L., et al.: Life Sci., et al.: 3, 867 (1964)
• Felsted, R., et al.: J. Biol. Chem., 242, 1274 (1964)
• Mrochek, J., et al.: Clin. Chem., 22, 1821 (1964)
• Ding, R., et al.: Clin. Pharmacol. Ther., 46, 642 (1964)
• Bottorff, M., et al.: Am. J. Cardiol