3-Chloro-N-phenylaniline - Moligand™, ≥97% , CAS No.101-17-7

CAS: 101-17-7 Cat. No.: C693399 Molecular Weight: 203.67 EC Number: 202-922-0

GRADE & PURITY Moligand™, ≥97%

Synonyms

3-Chlorodiphenylamine

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

3-Chlorodiphenylamine is a high affinity Ca2+ sensitizer of cardiac muscle. 3-Chlorodiphenylamine is based on diphenylamine and binds to the isolated N-domain of cardiac troponin C (cTnC) (Kd=6 μM). 3-Chlorodiphenylamine is an excellent starting scaffold for the development of more potent Ca2+-sensitizing compounds due to its small size, and can be used for systolic heart failure research.

Specifications

Synonyms

3-Chlorodiphenylamine

Specifications & Purity

Moligand™, ≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

ACTIVATOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC2=CC(=CC=C2)Cl
• IUPAC Name: 3-chloro-N-phenylaniline
• InChIKey: OHHIBZKYXJDQEU-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H
• Isomeric SMILES: C1=CC=C(C=C1)NC2=CC(=CC=C2)Cl
• Alternate CAS: 101-17-7
• Molecular Weight: 203.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Chlorobenzenes Aryl chlorides Secondary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

• Sensitivity: light & Moisture sensitive
• Molecular Weight: 203.670 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 203.05 Da
• Monoisotopic Mass: 203.05 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 166.000
• 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