3-Isoquinolinecarboxylic acid hydrate - ≥97% , CAS No.207399-25-5

CAS: 207399-25-5 Cat. No.: I122685 Molecular Weight: 173.17 EC Number: 622-004-7

GRADE & PURITY ≥97%

Synonyms

3-Isoquinolinecarboxylic acid hydrate, 99% | 3-Isoquinolinecarboxylic acid, hydrate | A814490 | 3-IsoquinolinecarboxylicAcidHydrate | isoquinoline 3-carboxylic acid hydrate | J-650284 | SCHEMBL1201320 | 3-Isoquinolinecarboxylic acid hydrate (1:1) | A81485

Storage

Room temperature

Shipped In

Normal

Overview

Product application:

3-Isoquinolinecarboxylic acid hydrate may be used in chemical synthesis

Specifications

Synonyms

3-Isoquinolinecarboxylic acid hydrate, 99% | 3-Isoquinolinecarboxylic acid, hydrate | A814490 | 3-IsoquinolinecarboxylicAcidHydrate | isoquinoline 3-carboxylic acid hydrate | J-650284 | SCHEMBL1201320 | 3-Isoquinolinecarboxylic acid hydrate (1:1) | A81485

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C=NC(=CC2=C1)C(=O)O.O
• IUPAC Name: isoquinoline-3-carboxylic acid;hydrate
• InChIKey: IXFLTVWYYQIVRB-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO2.H2O/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6H,(H,12,13);1H2
• Isomeric SMILES: C1=CC=C2C=NC(=CC2=C1)C(=O)O.O
• WGK Germany: 3
• Molecular Weight: 173.17
• Reaxy-Rn: 13759597
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13759597&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

Chemical and Physical Properties

• Melt Point(°C): 166-168°C
• Molecular Weight: 191.180 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 191.058 Da
• Monoisotopic Mass: 191.058 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 14
• 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: 2

XLogP3