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 Molecular Weight: 212.01 EC Number: 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

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

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504770776
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770776
• Canonical Smiles: 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
• Isomeric SMILES: B(C1=C(N(N=C1C)C(=O)OC(C)(C)C)C)(O)O
• WGK Germany: 3
• Molecular Weight: 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
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 157-161°C
• Molecular Weight: 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

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