Budiodarone - ≥95% , CAS No.335148-45-3

CAS: 335148-45-3 Cat. No.: B1052345 분자식: C₂₇H₃₁I₂NO₅ 분자량: 703.3 PubChem CID: 9833332

등급 & 순도 ≥95%

Storage

Room temperature

사양

사양 및 순도

≥95%

보관 조건

Room temperature

작업 유형

INHIBITOR

순수함

≥95%

제품 특성

ALogP

7

이름과 식별자

정식 스마일

CCC(C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I

IUPAC Name

[(2S)-butan-2-yl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate

InChIKey

ZXOSVKYCXLTVGS-KRWDZBQOSA-N

INCHI

1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1

이성체 SMILES

CC[C@H](C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I

대체 CAS

335148-45-3

PubChem CID

9833332

MeSH 용어

AT1-2042;budiodarone

분자량

703.3

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: Benzofurans 3-aroylfurans Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Iodobenzenes Aryl iodides Heteroaromatic compounds Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Oxacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organoiodides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Benzofuran - Phenoxy compound - Benzoyl - Phenol ether - 3-aroylfuran - Alkyl aryl ether - Iodobenzene - Halobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Furan - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organoiodide - Organohalogen compound - Organic oxide - 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

• 분자량: 703.300 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 703.029 Da
• Monoisotopic Mass: 703.029 Da
• Topological Polar Surface Area: 69.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 678.000
• 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