N-(hydroxymethyl)pyridine-3-carboxamide

• ChemBase ID: 151265
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1cc(cnc1)C(=O)NCO
• Canonical SMILES: OCNC(=O)c1cccnc1
• InChI: InChI=1S/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11)
• InChIKey: JRFKIOFLCXKVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(hydroxymethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(hydroxymethyl)nicotinamide
• Synonyms: 3-Pyridinecarboxylic acid N-hydroxymethylamide; N-(Hydroxymethyl)nicotinamide; N-(Hydroxymethyl)-3-pyridinecarboxamide; 3-Pyridinecarboxylic acid hydroxymethylamide; Bilamid; Bilizorin; Bilocid; Biloide; Biobilan; C 1094; Cholamid; Cholamide; Nicodin; Nicodine; Nicoform; Nicometamide; Nifoform; Nikodin; Nikoform; Nikomethamide; N-(Hydroxymethyl)nicotinamide; 3-吡啶羧酸 N-羟甲酰胺; N-羟甲基烟酰胺

Database IDs

• CAS Number: 3569-99-1
• EC Number: 222-668-4
• MDL Number: MFCD00010437
• PubChem SID: 24856873; 162245421
• PubChem CID: 77116

CALCULATED PROPERTIES

• Acid pKa: 13.362556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7550728
• LogD (pH = 7.4): -0.75017464
• Log P: -0.75011134
• Molar Refractivity: 38.978 cm^3
• Polarizability: 14.770539 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 141-142°C; 152-154 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: QS4476500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - 279277

Packaging
10 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 279277.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - H948100

A decomposition product found in the preparation of Nicotinic acid.

REFERENCES

• Canney, D., et al.: Bioorg. Med. Chem., 6, 43 (1998)
• Gozalbes, R., et al.: Antimicrob. Agents Chemother., 44, 2764 (1998)
• Wallace, M., et al.: Eur. J. Pharmacol., 428, 51 (1998)