6-(Methoxycarbonyl)naphthalene-2-boronic acid pinacol ester - ≥98% , CAS No.736989-93-8

CAS: 736989-93-8 Cat. No.: M186329 Molecular Weight: 312.2 EC Number: 108-639-8

GRADE & PURITY ≥98%

Synonyms

WEDOOEMXFXWHAU-UHFFFAOYSA-N | MFCD18783177 | A909725 | SY123360 | 6-(Methoxycarbonyl)naphthalene-2-boronic acid pinacol ester | methyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate | AKOS016000988 | DTXSID10682235 | Methyl 6-(4,4,5,5-te

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

WEDOOEMXFXWHAU-UHFFFAOYSA-N | MFCD18783177 | A909725 | SY123360 | 6-(Methoxycarbonyl)naphthalene-2-boronic acid pinacol ester | methyl 6-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)naphthalene-2-carboxylate | AKOS016000988 | DTXSID10682235 | Methyl 6-(4, 4, 5, 5-te

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771099
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771099
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=C(C=C3)C(=O)OC
• IUPAC Name: methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
• InChIKey: WEDOOEMXFXWHAU-UHFFFAOYSA-N
• INCHI: 1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-9-8-12-10-14(16(20)21-5)7-6-13(12)11-15/h6-11H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=C(C=C3)C(=O)OC
• Molecular Weight: 312.2
• Reaxy-Rn: 14534110
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14534110&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Methyl esters Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - Boronic acid ester - 1,3,2-dioxaborolane - Methyl ester - Boronic acid derivative - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic metalloid moeity - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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: 312.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 312.153 Da
• Monoisotopic Mass: 312.153 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 446.000
• 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