N-Boc-1H-pyrazole-4-boronic acid (contains varying amounts of Anhydride) - ≥95% , CAS No.947533-31-5

CAS: 947533-31-5 Cat. No.: N139481 Peso molecular: 212.01 Número EC: 686-915-1

GRADE & PURITY ≥95%

Synonyms

Y10752 | [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid | 1-Boc-3,5-dimethyl-1H-pyrazol-4-boronic acid | MFCD12913948 | BCP22860 | AKOS025405031 | DS-8962 | QOJROSVHDGVEAI-UHFFFAOYSA-N | (1-(tert-Butoxycarbonyl)-3,5-dimethyl-1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Y10752 | [3, 5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid | 1-Boc-3, 5-dimethyl-1H-pyrazol-4-boronic acid | MFCD12913948 | BCP22860 | AKOS025405031 | DS-8962 | QOJROSVHDGVEAI-UHFFFAOYSA-N | (1-(tert-Butoxycarbonyl)-3, 5-dimethyl-1

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504770776
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770776
• Sonrisas canónicas: B(C1=C(N(N=C1C)C(=O)OC(C)(C)C)C)(O)O
• IUPAC Name: [3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
• InChIKey: QOJROSVHDGVEAI-UHFFFAOYSA-N
• INCHI: 1S/C10H17BN2O4/c1-6-8(11(15)16)7(2)13(12-6)9(14)17-10(3,4)5/h15-16H,1-5H3
• Isómeros SMILES: B(C1=C(N(N=C1C)C(=O)OC(C)(C)C)C)(O)O
• WGK Alemania: 3
• Peso molecular: 212.01
• Reaxy-Rn: 23224400
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23224400&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-1-carboxylic acid or derivatives - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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

Propiedades químicas y físicas

• Punto de fusión (°C): 157-161°C
• Peso molecular: 240.070 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 240.128 Da
• Monoisotopic Mass: 240.128 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 293.000
• 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

XLogP3