5-Nitro-1,2,3,4-tetrahydroisoquinoline - ≥97% , CAS No.41959-45-9

CAS: 41959-45-9 Cat. No.: N339812 Molecular Weight: 178.19

GRADE & PURITY ≥97%

Synonyms

A20416 | AB30305 | YJNKVSVKLAVIMU-UHFFFAOYSA-N | AMY38394 | SCHEMBL1010736 | E86024 | 5-nitro-1,2,3,4-tetrahydroisoquinoline | 5-Nitro-1,2,3,4-tetrahydro-isoquinoline | BB 0260834 | AKOS006283702 | FT-0639753 | EN300-118526 | DTXSID90464117

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

A20416 | AB30305 | YJNKVSVKLAVIMU-UHFFFAOYSA-N | AMY38394 | SCHEMBL1010736 | E86024 | 5-nitro-1, 2, 3, 4-tetrahydroisoquinoline | 5-Nitro-1, 2, 3, 4-tetrahydro-isoquinoline | BB 0260834 | AKOS006283702 | FT-0639753 | EN300-118526 | DTXSID90464117

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNCC2=C1C(=CC=C2)[N+](=O)[O-]
• IUPAC Name: 5-nitro-1,2,3,4-tetrahydroisoquinoline
• InChIKey: YJNKVSVKLAVIMU-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-3,10H,4-6H2
• Isomeric SMILES: C1CNCC2=C1C(=CC=C2)[N+](=O)[O-]
• Molecular Weight: 178.19
• Reaxy-Rn: 1640980
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1640980&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Nitroaromatic compounds Aralkylamines Benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Nitroaromatic compound - Aralkylamine - Benzenoid - C-nitro compound - Organic nitro compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Amine - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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: 178.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 178.074 Da
• Monoisotopic Mass: 178.074 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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