Raloxifene-d4 , CAS No.1185076-44-1

CAS: 1185076-44-1 Cat. No.: R334680 분자식: C₂₈H₂₃D₄NO₄S 분자량: 477.61 PubChem CID: 25217190

Synonyms

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)phenyl]methanone | [2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl] methanone-d4 | J-003797 | 1185076-44-1 | DTXSID90

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Raloxifene-d4 is a deuterated Raloxifene, a nonsteroidal estrogen receptor mixed antagonist/agonist.

Specifications

동의어

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)phenyl]methanone | [2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl] methanone-d4 | J-003797 | 1185076-44-1 | DTXSID90

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

정식 스마일

C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O

IUPAC Name

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)phenyl]methanone

InChIKey

GZUITABIAKMVPG-RZOBCMOLSA-N

INCHI

1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/i16D2,17D2

이성체 SMILES

[2H]C([2H])(C([2H])([2H])OC1=CC=C(C=C1)C(=O)C2=C(SC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O)N5CCCCC5

PubChem CID

25217190

분자량

477.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: 3-aroylthiophenes 1-benzothiophenes Thiophene carboxylic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Piperidines Heteroaromatic compounds Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - 3-aroylthiophene - 1-benzothiophene - Benzothiophene - Phenoxy compound - Benzoyl - Phenol ether - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Piperidine - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Ether - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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

• 용해성: Soluble in DMF and Methanol
• 녹는점(°C): 134-136°C (lit.)
• 분자량: 477.600 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 477.191 Da
• Monoisotopic Mass: 477.191 Da
• Topological Polar Surface Area: 98.200 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 655.000
• Isotope Atom Count: 4
• 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