MS 073 - ≥98% , CAS No.129716-45-6

CAS: 129716-45-6 Cat. No.: M983796 분자식: C₃₁H₃₃N₃O₂ 분자량: 479.600

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CCN(CC4)CC(COC5=CC=CC6=C5C=CC=N6)O
• IUPAC Name: 1-quinolin-5-yloxy-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]propan-2-ol
• InChIKey: YLQSXCMKFKBZLE-UHFFFAOYSA-N
• INCHI: 1S/C31H33N3O2/c35-25(22-36-30-13-5-12-29-28(30)11-6-16-32-29)21-33-17-19-34(20-18-33)31-26-9-3-1-7-23(26)14-15-24-8-2-4-10-27(24)31/h1-13,16,25,31,35H,14-15,17-22H2
• 분자량: 479.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Dibenzocycloheptenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Dibenzocycloheptenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzocycloheptenes
• Alternative Parents: Quinolines and derivatives N-alkylpiperazines Aralkylamines Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzocycloheptene - Quinoline - Alkyl aryl ether - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Pyridine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Azacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Alcohol - Organopnictogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene 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

화학 및 물리적 특성

• 분자량: 479.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 479.257 Da
• Monoisotopic Mass: 479.257 Da
• Topological Polar Surface Area: 48.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 659.000
• 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: 1