MDL 100009 - ≥98% , CAS No.175673-57-1

CAS: 175673-57-1 Cat. No.: M412429 분자식: C₂₂H₂₈FNO₃ 분자량: 373.50

GRADE & PURITY ≥98%

Synonyms

(-)-MDL 100907；(S)-Volinanserin；(S)-(2,3-Dimethoxyphenyl)(1-(4-fluorophenethyl)piperidin-4-yl)methanol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

MDL 100009 is the S-enantiomer of MDL 100151 and the opposite enantiomer of MDL 100907. MDL 100009 is a selective antagonist of 5-HT2A.

Specifications

동의어

(-)-MDL 100907；(S)-Volinanserin；(S)-(2,3-Dimethoxyphenyl)(1-(4-fluorophenethyl)piperidin-4-yl)methanol

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

MDL 100009 is the S-enantiomer of MDL 100151 and the opposite enantiomer of MDL 100907. MDL 100009 is a selective antagonist of 5-HT2A.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

ANTAGONIST

순수함

≥98%

이름과 식별자

• 정식 스마일: COC1=CC=CC(=C1OC)C(C2CCN(CC2)CCC3=CC=C(C=C3)F)O
• IUPAC Name: (S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
• InChIKey: HXTGXYRHXAGCFP-NRFANRHFSA-N
• INCHI: 1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m0/s1
• 이성체 SMILES: COC1=CC=CC(=C1OC)[C@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O
• 분자량: 373.50
• Reaxy-Rn: 8162733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8162733&ln=

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: Phenethylamines Phenoxy compounds Anisoles Fluorobenzenes Aralkylamines Alkyl aryl ethers Piperidines Aryl fluorides Trialkylamines Secondary alcohols Azacyclic compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Phenethylamine - Anisole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aralkylamine - Piperidine - Aryl fluoride - Aryl halide - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Azacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organohalogen compound - Amine - Alcohol - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Organic oxygen compound - Organic nitrogen 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: 373.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 373.205 Da
• Monoisotopic Mass: 373.205 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 422.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 175673-57-1, the molecular formula is C22H28FNO3, and the molecular weight is 373.50 g/mol. InChIKey HXTGXYRHXAGCFP-NRFANRHFSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.