(phthalazin-1-ylthio)acetic acid - ≥98% , CAS No.314027-92-4

CAS: 314027-92-4 Cat. No.: W416766 Molecular Weight: 220.25 PubChem CID: 3776754

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

IDO inhibitor

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 1.682
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 488194562
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194562
• Canonical Smiles: C1=CC=C2C(=C1)C=NN=C2SCC(=O)O
• IUPAC Name: 2-phthalazin-1-ylsulfanylacetic acid
• InChIKey: PALYUVYEAVDKLW-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O2S/c13-9(14)6-15-10-8-4-2-1-3-7(8)5-11-12-10/h1-5H,6H2,(H,13,14)
• Isomeric SMILES: C1=CC=C2C(=C1)C=NN=C2SCC(=O)O
• PubChem CID: 3776754
• Molecular Weight: 220.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalazines
• Alternative Parents: Alkylarylthioethers Pyridazines and derivatives Benzenoids Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazine - Aryl thioether - Alkylarylthioether - Pyridazine - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazines. These are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
• 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 220.250 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 220.031 Da
• Monoisotopic Mass: 220.031 Da
• Topological Polar Surface Area: 88.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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