N-(Hydroxymethyl)nicotinamide - ≥97%(HPLC) , CAS No.3569-99-1

CAS: 3569-99-1 Cat. No.: N159804 Molecular Weight: 152.15 Beilstein Registry Number: 22(5)2,93 EC Number: 222-668-4

GRADE & PURITY ≥97%(HPLC)

Synonyms

AC-6974 | Spectrum5_001885 | Bilocid | Isochol | Savatin | Bidbilan | N-(Hytroxymethy)micotinamide | Nicotinylmethylamide,(S) | Oprea1_521547 | 3-Pyridinecarboxylic acid hydroxymethylamide | KBio2_005992 | 1,1'-Biphenyl, 4-(phenylmethyl)- | H1001 | N-(Hyd

Storage

Room temperature

Shipped In

Normal

Overview

A quantitative determination of N-(hydroxymethyl)nicotinamide in tablets and basic solutions along with nicotinic acid by thin-layer chromatography-densitometric method has been reported. N-(Hydroxymethyl)nicotinamide is an antimicrobial agent

Specifications

Synonyms

AC-6974 | Spectrum5_001885 | Bilocid | Isochol | Savatin | Bidbilan | N-(Hytroxymethy)micotinamide | Nicotinylmethylamide, (S) | Oprea1_521547 | 3-Pyridinecarboxylic acid hydroxymethylamide | KBio2_005992 | 1, 1'-Biphenyl, 4-(phenylmethyl)- | H1001 | N-(Hyd

Specifications & Purity

≥97%(HPLC)

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 488185374
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185374
• Canonical Smiles: C1=CC(=CN=C1)C(=O)NCO
• IUPAC Name: N-(hydroxymethyl)pyridine-3-carboxamide
• InChIKey: JRFKIOFLCXKVOT-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11)
• Isomeric SMILES: C1=CC(=CN=C1)C(=O)NCO
• WGK Germany: 3
• RTECS: QS4476500
• Molecular Weight: 152.15
• Beilstein: 22(5)2,93
• Reaxy-Rn: 128633
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128633&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Alkanolamines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water
• Melt Point(°C): 152-154 °C
• Molecular Weight: 152.150 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.059 Da
• Monoisotopic Mass: 152.059 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Dai Yin, Jiang Wei, Zheng Yani, He Pei, Zhu Ruizhi, Fei Jianwen, Xu Wei, Liu Chunbo, Hong Junli.  (2022)  Recyclable molecularly imprinted polymers based on Fe3O4@SiO2 and PAMAM dendrimers for the determination of myosmine in cigarettes.  MICROCHIMICA ACTA,  189  (12): (1-10).  [PMID:36422716] [10.1007/s00604-022-05529-6]