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

CAS: 60888-85-9 Cat. No.: M1311278 분자식: C₁₇H₁₆N₂O₄ 분자량: 312.33 PubChem CID: 334194

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: COC1=C(C=C2C(=C1)CCN=C2C3=CC=CC=C3[N+](=O)[O-])OC
• PubChem CID: 334194
• 분자량: 312.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Dihydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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