TVP1022 (mesylate);S-PAI mesylate - ≥95% , CAS No.1400989-19-6

CAS: 1400989-19-6 Cat. No.: T1012211 Molecular Weight: 267.350

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)O.C#CCNC1CCC2=CC=CC=C12
• IUPAC Name: methanesulfonic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
• InChIKey: JDBJJCWRXSVHOQ-UHFFFAOYSA-N
• INCHI: 1S/C12H13N.CH4O3S/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4)
• Molecular Weight: 267.350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Aralkylamines Sulfonyls Organosulfonic acids Methanesulfonates Alkanesulfonic acids Dialkylamines Acetylides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Indane - Aralkylamine - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Acetylide - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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

• Molecular Weight: 267.350 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 267.093 Da
• Monoisotopic Mass: 267.093 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 305.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3