2-(3-Bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione - ≥95% , CAS No.943552-25-8

CAS: 943552-25-8 Cat. No.: B590811 분자식: C₁₁H₁₁BBrNO₄ 분자량: 311.92 EC 번호: 693-296-1

GRADE & PURITY ≥95%

Synonyms

MFCD11215220 | 1257531-11-5 | starbld0010513 | 3-Bromophenylboronic acid MIDA ester, 96% | 3-Bromophenylboronic acid MIDA ester | A922548 | 2-(3-Bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione | E76518 | AKOS022168237 | DTXSID80746272 | AS-2869

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

동의어

MFCD11215220 | 1257531-11-5 | starbld0010513 | 3-Bromophenylboronic acid MIDA ester, 96% | 3-Bromophenylboronic acid MIDA ester | A922548 | 2-(3-Bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione | E76518 | AKOS022168237 | DTXSID80746272 | AS-2869

사양 및 순도

≥95%

보관 조건

Store at 2-8°C,Desiccated

배송

Wet ice

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순수함

≥95%

이름과 식별자

• 정식 스마일: B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)Br
• IUPAC Name: 2-(3-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• InChIKey: OTMWVBFJNBHZLV-UHFFFAOYSA-N
• INCHI: 1S/C11H11BBrNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
• 이성체 SMILES: B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)Br
• 분자량: 311.92
• Reaxy-Rn: 27876484
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27876484&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Bromobenzenes Dicarboxylic acids and derivatives Aryl bromides Trialkylamines Boronic acid derivatives Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organometalloid compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Boronic acid derivative - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic metalloid moeity - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 311.930 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 310.996 Da
• Monoisotopic Mass: 310.996 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 321.000
• 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

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