Endovion - Moligand™, ≥98% , CAS No.265646-85-3

CAS: 265646-85-3 Cat. No.: E578976 분자식: C₁₆H₉BrF₆N₆O 분자량: 495.18

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

Moligand™, ≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea
• InChIKey: AEFYFGMSRKDXHZ-UHFFFAOYSA-N
• INCHI: 1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
• 이성체 SMILES: C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
• 분자량: 495.18
• Reaxy-Rn: 61089362
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=61089362&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Trifluoromethylbenzenes N-phenylureas Bromobenzenes Aryl bromides Heteroaromatic compounds Ureas Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Trifluoromethylbenzene - N-phenylurea - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Urea - Azacycle - Organofluoride - Organobromide - Organohalogen compound - Organooxygen compound - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organonitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to 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

• 분자량: 495.180 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 493.993 Da
• Monoisotopic Mass: 493.993 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 586.000
• 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