Fallypride - ≥99% , CAS No.166173-78-0

CAS: 166173-78-0 Cat. No.: F1020224 분자식: C₂₀H₂₉FN₂O₃ 분자량: 364.45 PubChem CID: 10021692

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥99%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

ANTAGONIST

순수함

≥99%

이름과 식별자

• 정식 스마일: COC1=CC(=CC(=C1OC)C(=O)NCC2CCCN2CC=C)CCCF
• IUPAC Name: 5-(3-fluoropropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
• InChIKey: OABRYNHZQBZDMG-INIZCTEOSA-N
• INCHI: 1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1
• 이성체 SMILES: COC1=CC(=CC(=C1OC)C(=O)NC[C@@H]2CCCN2CC=C)CCCF
• PubChem CID: 10021692
• 분자량: 364.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Benzamides Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers N-alkylpyrrolidines Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Benzamide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - N-alkylpyrrolidine - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Alkyl halide - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 364.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 364.216 Da
• Monoisotopic Mass: 364.216 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 449.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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