2-Aminopyrimidine-5-boronic acid pinacol ester - ≥96% , CAS No.402960-38-7

CAS: 402960-38-7 Cat. No.: A120137 Molecular Weight: 221.06 EC Number: 689-740-9

GRADE & PURITY ≥96%

Synonyms

5-(4,4,5,5-tetramethyl-(1,3,2)dioxaborolan-2-yl)-pyrimidin-2-ylamine | TRETOQUINOL HYDROCHLORIDE [MART.] | 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-ylamine | rose bengal ((1)(3)(1)I) sodium [INN] | 2-AMINOPYRIMIDINE-5-BORONIC ACID, PINA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-(4, 4, 5, 5-tetramethyl-(1, 3, 2)dioxaborolan-2-yl)-pyrimidin-2-ylamine | TRETOQUINOL HYDROCHLORIDE [MART.] | 5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyrimidine-2-ylamine | rose bengal ((1)(3)(1)I) sodium [INN] | 2-AMINOPYRIMIDINE-5-BORONIC ACID, PINA

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488199515
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199515
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)N
• IUPAC Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• InChIKey: BPQVMIDUTRJYSC-UHFFFAOYSA-N
• INCHI: 1S/C10H16BN3O2/c1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h5-6H,1-4H3,(H2,12,13,14)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)N
• Molecular Weight: 221.06
• Reaxy-Rn: 13906200
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13906200&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: Primary aromatic amines Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Primary aromatic amine - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Boronic acid derivative - Oxacycle - Organic metalloid salt - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

• Sensitivity: Air Sensitive
• Melt Point(°C): 212 °C
• Molecular Weight: 221.070 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 221.134 Da
• Monoisotopic Mass: 221.134 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 249.000
• 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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