Isoquinoline-1-carboxylic acid - ≥98% , CAS No.486-73-7

CAS: 486-73-7 Cat. No.: I111156 Molecular Weight: 173.17 Beilstein Registry Number: 129177 EC Number: 207-639-6

GRADE & PURITY ≥98%

Synonyms

AC-10287 | STR06344 | EINECS 207-639-6 | F2191-0251 | Isoquinoline-1-carboxylic acid, 99% | isoquinoline-1carboxylic acid | Isoquinoline-1-carboxylic acid | 1-Carboxyisoquinoline | B8AHM99SW2 | Isoquinaldic acid | SCHEMBL287165 | DTXSID60197566 | NSC 2183

Storage

Room temperature

Shipped In

Normal

Overview

Product Application：

Isoquinoline-1-carboxylic acid was used in the preparation of 4-cyano-3-ethoxy-1-hydroxy-5,6,7,8-tetrahydroisoquinoline.

Specifications

Synonyms

AC-10287 | STR06344 | EINECS 207-639-6 | F2191-0251 | Isoquinoline-1-carboxylic acid, 99% | isoquinoline-1carboxylic acid | Isoquinoline-1-carboxylic acid | 1-Carboxyisoquinoline | B8AHM99SW2 | Isoquinaldic acid | SCHEMBL287165 | DTXSID60197566 | NSC 2183

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184083
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184083
• Canonical Smiles: C1=CC=C2C(=C1)C=CN=C2C(=O)O
• IUPAC Name: isoquinoline-1-carboxylic acid
• InChIKey: XAAKCCMYRKZRAK-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)
• Isomeric SMILES: C1=CC=C2C(=C1)C=CN=C2C(=O)O
• WGK Germany: 3
• Molecular Weight: 173.17
• Beilstein: 129177
• Reaxy-Rn: 129177
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=129177&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Pyridinecarboxylic acids Benzenoids 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: Isoquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

Discover Target: MMP3

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

MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)

Discover Target: MMP8

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

MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)

Discover Target: MMP1

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

Associated Targets(non-human)

Nos2 Nitric oxide synthase, inducible (3573 Activities)

Discover Target: Nos2

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

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

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

Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

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): 160-165°C
• Molecular Weight: 173.170 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 173.048 Da
• Monoisotopic Mass: 173.048 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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. Xiaohui Feng, Zhonghai Tang, Bingyao Chen, Shengnan Feng, Yu Liu, Qingshi Meng.  (2022)  A high-efficiency quantitation method for fatty aldehyde based on chemical isotope-tagged derivatisation.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2021.104381]

2. Xiangxiang Qin, Xia Xu, Jing Lu, Yinggui Zhu.  (2019)  Highly efficient electrochemiluminescence of quinoline and isoquinoline in aqueous solution.  ELECTROCHEMISTRY COMMUNICATIONS,      [PMID:] [10.1016/j.elecom.2019.02.017]