3-Aminoisonicotinic Acid - ≥98%(HPLC) , CAS No.7579-20-6

CAS: 7579-20-6 Cat. No.: A151502 Molecular Weight: 138.13 Beilstein Registry Number: 22(5)13,630 EC Number: 676-875-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

EN300-40529 | J-400348 | Z414314668 | 3-Aminoisonicotinicacid | BCP09357 | BDBM50122002 | FT-0601258 | Q-100756 | (3-Methyloxiran-2-yl)phosphonic acid--2-amino-2-(hydroxymethyl)propane-1,3-diol (1/1) | 3-aminoisonicotinoic acid | 4SV | FT-0648899 | SMR000

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-40529 | J-400348 | Z414314668 | 3-Aminoisonicotinicacid | BCP09357 | BDBM50122002 | FT-0601258 | Q-100756 | (3-Methyloxiran-2-yl)phosphonic acid--2-amino-2-(hydroxymethyl)propane-1, 3-diol (1/1) | 3-aminoisonicotinoic acid | 4SV | FT-0648899 | SMR000

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488189907
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189907
• Canonical Smiles: C1=CN=CC(=C1C(=O)O)N
• IUPAC Name: 3-aminopyridine-4-carboxylic acid
• InChIKey: FYEQKMAVRYRMBL-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)
• Isomeric SMILES: C1=CN=CC(=C1C(=O)O)N
• WGK Germany: 3
• Molecular Weight: 138.13
• Beilstein: 22(5)13,630
• Reaxy-Rn: 383674
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383674&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Aminopyridines and derivatives Vinylogous amides Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aminopyridine - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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)

KDM4C Tchem Lysine-specific demethylase 4C (2 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KDM4A Tchem Lysine-specific demethylase 4A (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

VDR Tclin Vitamin D receptor (26531 Activities)

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

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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DAO Tchem D-amino-acid oxidase (802 Activities)

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DDO Tchem D-aspartate oxidase (120 Activities)

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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

EGLN3 Tclin Egl nine homolog 3 (250 Activities)

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

KDM4D Tchem Lysine-specific demethylase 4D (224 Activities)

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

KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

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ERG Tbio Transcriptional regulator ERG (5589 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)

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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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

RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

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

KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Plasmodium falciparum (966862 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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

pigA Heme oxygenase (252 Activities)

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

Mapt Microtubule-associated protein tau (6 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 305-310 °C
• Molecular Weight: 138.120 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 138.043 Da
• Monoisotopic Mass: 138.043 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 10
• 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. Mingming Ruan, Anqi Li, Yaping Wen, Lian Zhou, Jun Zhang, Xiaopeng Xuan.  (2022)  Adenine-based bio-MOFs with high water and acid–base stability for ammonia capture.  CRYSTENGCOMM,  24  (42): (7420-7426).  [PMID:] [10.1039/D2CE01092E]

2. Shao-Min Wang, Hao-Ling Lan, Guo-Wei Guan, Qing-Yuan Yang.  (2022)  Amino-Functionalized Microporous MOFs for Capturing Greenhouse Gases CF4 and NF3 with Record Selectivity.  ACS Applied Materials & Interfaces,      [PMID:36001809] [10.1021/acsami.2c12164]