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3569-99-1 molecular structure
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N-(hydroxymethyl)pyridine-3-carboxamide

ChemBase ID: 151265
Molecular Formular: C7H8N2O2
Molecular Mass: 152.15062
Monoisotopic Mass: 152.05857751
SMILES and InChIs

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

Cite this record

CBID:151265 http://www.chembase.cn/molecule-151265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
3569-99-1
EC Number
222-668-4
MDL Number
MFCD00010437
PubChem SID
162245421
24856873
PubChem CID
77116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.362556  H Acceptors
H Donor LogD (pH = 5.5) -0.7550728 
LogD (pH = 7.4) -0.75017464  Log P -0.75011134 
Molar Refractivity 38.978 cm3 Polarizability 14.770539 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
141-142°C expand Show data source
152-154 °C(lit.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
RTECS
QS4476500 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 279277 external link
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 external link
A decomposition product found in the preparation of Nicotinic acid.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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