4-[(3-(1H-Imidazol-1-yl)propyl)aminomethyl]phenylboronic acid pinacol ester - ≥97% , CAS No.1257648-78-4

CAS: 1257648-78-4 Cat. No.: I166748 Molecular Weight: 341.26 EC Number: 693-555-9

GRADE & PURITY ≥97%

Synonyms

BS-26601 | (3-Imidazol-1-yl-propyl)-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]amine | 3-imidazol-1-yl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine | A920154 | MFCD12546046 | 4-[(3-(1H-Imidazol-1-yl)propyl)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BS-26601 | (3-Imidazol-1-yl-propyl)-[4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-benzyl]amine | 3-imidazol-1-yl-N-[[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine | A920154 | MFCD12546046 | 4-[(3-(1H-Imidazol-1-yl)propyl)

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CNCCCN3C=CN=C3
• IUPAC Name: 3-imidazol-1-yl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
• InChIKey: OJNUJXDRCCIJCB-UHFFFAOYSA-N
• INCHI: 1S/C19H28BN3O2/c1-18(2)19(3,4)25-20(24-18)17-8-6-16(7-9-17)14-21-10-5-12-23-13-11-22-15-23/h6-9,11,13,15,21H,5,10,12,14H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CNCCCN3C=CN=C3
• WGK Germany: 3
• Molecular Weight: 341.26
• Reaxy-Rn: 39090766
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39090766&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines N-substituted imidazoles Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Dialkylamines Azacyclic compounds Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - N-substituted imidazole - Azole - Heteroaromatic compound - Boronic acid ester - 1,3,2-dioxaborolane - Imidazole - Boronic acid derivative - Oxacycle - Secondary aliphatic amine - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 341.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 341.227 Da
• Monoisotopic Mass: 341.227 Da
• Topological Polar Surface Area: 48.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 409.000
• 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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