Moprolol , CAS No.5741-22-0

CAS: 5741-22-0 Cat. No.: M1367518 분자식: C₁₃H₂₁NO₃ 분자량: 239.31 EC 번호: 227-254-7

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: CC(C)NCC(COC1=CC=CC=C1OC)O
• IUPAC Name: 1-(2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
• InChIKey: LFTFGCDECFPSQD-UHFFFAOYSA-N
• INCHI: 1S/C13H21NO3/c1-10(2)14-8-11(15)9-17-13-7-5-4-6-12(13)16-3/h4-7,10-11,14-15H,8-9H2,1-3H3
• 분자량: 239.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Ether - Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Alcohol - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 239.310 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 239.152 Da
• Monoisotopic Mass: 239.152 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 199.000
• 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