Mls003170941 - ≥97% , CAS No.60888-85-9

CAS: 60888-85-9 Cat. No.: M1311278 Formula: C₁₇H₁₆N₂O₄ Molecular Weight: 312.33 PubChem CID: 334194

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)CCN=C2C3=CC=CC=C3[N+](=O)[O-])OC
• IUPAC Name: 6,7-dimethoxy-1-(2-nitrophenyl)-3,4-dihydroisoquinoline
• InChIKey: KLENIIUOGVFSIW-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2O4/c1-22-15-9-11-7-8-18-17(13(11)10-16(15)23-2)12-5-3-4-6-14(12)19(20)21/h3-6,9-10H,7-8H2,1-2H3
• Isomeric SMILES: COC1=C(C=C2C(=C1)CCN=C2C3=CC=CC=C3[N+](=O)[O-])OC
• PubChem CID: 334194
• Molecular Weight: 312.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydroisoquinolines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Anisoles Alkyl aryl ethers Ketimines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroisoquinoline - Nitrobenzene - Nitroaromatic compound - Anisole - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Ketimine - Ether - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Imine - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydroisoquinolines. These are isoquinoline derivatives where exactly two carbon atoms joined by an aromatic bond are linked with a hydrogen atom each, resulting in a CC single bond.
• 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: 312.320 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 312.111 Da
• Monoisotopic Mass: 312.111 Da
• Topological Polar Surface Area: 76.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 462.000
• 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