WAY-325448 - ≥97% , CAS No.494852-40-3

CAS: 494852-40-3 Cat. No.: W417102 분자식: C₁₈H₁₉Cl₂NO₃ 분자량: 368.25 PubChem CID: 1269679

GRADE & PURITY ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

11β-hydroxysteroid dehydrogenase type 1 inhibitor

Specifications

사양 및 순도

≥97%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥97%

제품 특성

ALogP

4.986

회전 가능한 결합

4

이름과 식별자

Pubchem Sid

488191786

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191786

정식 스마일

C1CCCN(CC1)C(=O)C2=CC=C(O2)COC3=C(C=C(C=C3)Cl)Cl

IUPAC Name

azepan-1-yl-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methanone

InChIKey

KAKWSCYOEPHRJT-UHFFFAOYSA-N

INCHI

1S/C18H19Cl2NO3/c19-13-5-7-16(15(20)11-13)23-12-14-6-8-17(24-14)18(22)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10,12H2

이성체 SMILES

C1CCCN(CC1)C(=O)C2=CC=C(O2)COC3=C(C=C(C=C3)Cl)Cl

PubChem CID

1269679

분자량

368.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides Furoic acid and derivatives Alkyl aryl ethers Azepanes Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organochlorides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Phenol ether - Phenoxy compound - Furoic acid or derivatives - 2-heteroaryl carboxamide - Azepane - Alkyl aryl ether - Aryl halide - Aryl chloride - Heteroaromatic compound - Furan - Tertiary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Azacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

• DMSO(mM) 최대 용해도: 10
• 분자량: 368.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 367.074 Da
• Monoisotopic Mass: 367.074 Da
• Topological Polar Surface Area: 42.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 415.000
• Isotope Atom Count: 0
• 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