4-(Hydroxymethyl)phenylboronic acid MIDA ester - ≥98% , CAS No.1072960-82-7

CAS: 1072960-82-7 Cat. No.: B586312 Peso molecular: 263.05 Número EC: 693-301-7

GRADE & PURITY ≥98%

Synonyms

2-[4-(Hydroxymethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione | 4-(Hydroxymethyl)phenylboronic acid MIDA ester | MFCD11215229 | 1315335-70-6 | 4H-1,3,6,2-Dioxazaborocine-4,8(5H)-dione, dihydro-2-[4-(hydroxymethyl)phenyl]-6-methyl- | DTXSID1074628

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

2-[4-(Hydroxymethyl)phenyl]-6-methyl-1, 3, 6, 2-dioxazaborocane-4, 8-dione | 4-(Hydroxymethyl)phenylboronic acid MIDA ester | MFCD11215229 | 1315335-70-6 | 4H-1, 3, 6, 2-Dioxazaborocine-4, 8(5H)-dione, dihydro-2-[4-(hydroxymethyl)phenyl]-6-methyl- | DTXSID1074628

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(=O)CN(CC(=O)O1)C)C2=CC=C(C=C2)CO
• IUPAC Name: 2-[4-(hydroxymethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• InChIKey: VWETVQJDIKPYID-UHFFFAOYSA-N
• INCHI: 1S/C12H14BNO5/c1-14-6-11(16)18-13(19-12(17)7-14)10-4-2-9(8-15)3-5-10/h2-5,15H,6-8H2,1H3
• Isómeros SMILES: B1(OC(=O)CN(CC(=O)O1)C)C2=CC=C(C=C2)CO
• WGK Alemania: 3
• Peso molecular: 263.05
• Reaxy-Rn: 28451751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28451751&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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: Benzyl alcohols Dicarboxylic acids and derivatives Trialkylamines Boronic acid derivatives Oxacyclic compounds Organic metalloid salts Azacyclic compounds Primary alcohols Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzyl alcohol - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Boronic acid derivative - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic alcohol - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 263.060 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 263.097 Da
• Monoisotopic Mass: 263.097 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 323.000
• 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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