2-(3-N,N-Dimethylamino-propoxy)pyridine-5-boronic acid, pinacol ester - ≥96% , CAS No.918643-56-8

CAS: 918643-56-8 Cat. No.: N188271 Molecular Weight: 306.2 EC Number: 691-767-6

GRADE & PURITY ≥96%

Synonyms

AKOS015950049 | Dimethyl-{3-[5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yloxy]-propyl}-amine | 6-(3-N,N-Dimethylamino-propoxy)pyridine-3-boronic acid pinacol ester | N,N-Dimethyl-3-((5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015950049 | Dimethyl-{3-[5-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-pyridin-2-yloxy]-propyl}-amine | 6-(3-N, N-Dimethylamino-propoxy)pyridine-3-boronic acid pinacol ester | N, N-Dimethyl-3-((5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyridin-2

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)OCCCN(C)C
• IUPAC Name: N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxypropan-1-amine
• InChIKey: QWJUJXPYTLOKRL-UHFFFAOYSA-N
• INCHI: 1S/C16H27BN2O3/c1-15(2)16(3,4)22-17(21-15)13-8-9-14(18-12-13)20-11-7-10-19(5)6/h8-9,12H,7,10-11H2,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)OCCCN(C)C
• Molecular Weight: 306.2
• Reaxy-Rn: 18988781
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18988781&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Dioxaborolanes Boronic acid esters Trialkylamines Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Pyridine - Boronic acid ester - Heteroaromatic compound - 1,3,2-dioxaborolane - Boronic acid derivative - Tertiary amine - Tertiary aliphatic amine - Azacycle - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Amine - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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

• Molecular Weight: 306.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 306.211 Da
• Monoisotopic Mass: 306.211 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 347.000
• 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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