Amfonelic Acid - ≥97%(HPLC) , CAS No.15180-02-6

CAS: 15180-02-6 Cat. No.: A405688 分子式: C₁₈H₁₆N₂O₃ 分子量: 308.34 EC番号: 878-363-7

グレード＆純度 ≥97%(HPLC)

Synonyms

WIN-25978 | BCP21202 | Amfonelic acid (USAN) | BDBM50021952 | D-044 | J-519581 | Acide amfonelique | Acido anfonelico [INN-Spanish] | WHHHJDGNBVQNAU-UHFFFAOYSA-N | EU-0100416 | RR302AR19Y | Win 25978 | Acidum amfonelicum (INN) | HY-116211 | NSC 100638 | S

Storage

Room temperature

仕様

同義語

WIN-25978 | BCP21202 | Amfonelic acid (USAN) | BDBM50021952 | D-044 | J-519581 | Acide amfonelique | Acido anfonelico [INN-Spanish] | WHHHJDGNBVQNAU-UHFFFAOYSA-N | EU-0100416 | RR302AR19Y | Win 25978 | Acidum amfonelicum (INN) | HY-116211 | NSC 100638 | S

仕様と純度

≥97%(HPLC)

保管条件

Room temperature

純度

≥97%(HPLC)

名前と識別子

カノニカル・スマイル

CCN1C=C(C(=O)C2=C1N=C(C=C2)CC3=CC=CC=C3)C(=O)O

IUPAC Name

7-benzyl-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

InChIKey

WHHHJDGNBVQNAU-UHFFFAOYSA-N

INCHI

1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)

異性体SMILES

CCN1C=C(C(=O)C2=C1N=C(C=C2)CC3=CC=CC=C3)C(=O)O

RTECS

QN2885550

分子量

308.34

Reaxy-Rn

6871759

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6871759&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridine carboxylic acids and derivatives
• Alternative Parents: Pyridinecarboxylic acids Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine carboxylic acid - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Monocyclic benzene moiety - Pyridine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. These are compounds containing a naphthyridine moiety, where one of the ring atoms bears 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

関連ターゲット（人間）

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

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

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

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

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

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

HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

Discover Target: HIF1A

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 308.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 308.116 Da
• Monoisotopic Mass: 308.116 Da
• Topological Polar Surface Area: 70.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 496.000
• 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 15180-02-6, the molecular formula is C18H16N2O3, and the molecular weight is 308.34 g/mol. InChIKey WHHHJDGNBVQNAU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.