(R)-1-Aminonon-8-enylboronic acid, pinanediol ester tosylate - ≥97% , CAS No.1198772-70-1

CAS: 1198772-70-1 Cat. No.: R1270912 Molecular Weight: 319.291722 PubChem CID: 53216517

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CCCCCCC=C)N.CC1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: 4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine
• InChIKey: ALIFRNHEWRXUKR-KTZYUNSISA-N
• INCHI: 1S/C19H34BNO2.C7H8O3S/c1-5-6-7-8-9-10-11-17(21)20-22-16-13-14-12-15(18(14,2)3)19(16,4)23-20;1-6-2-4-7(5-3-6)11(8,9)10/h5,14-17H,1,6-13,21H2,2-4H3;2-5H,1H3,(H,8,9,10)/t14-,15-,16+,17-,19-;/m0./s1
• Isomeric SMILES: B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CCCCCCC=C)N.CC1=CC=C(C=C1)S(=O)(=O)O
• PubChem CID: 53216517
• Molecular Weight: 319.291722

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Aromatic monoterpenoids Bicyclic monoterpenoids 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Sulfonyls Organosulfonic acids Boronic acid esters Dioxaborolanes Oxacyclic compounds Organic metalloid salts Hydrocarbon derivatives Monoalkylamines Monoalkylboranes Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Aromatic monoterpenoid - Monoterpenoid - Nopinane monoterpenoid - Pinane monoterpenoid - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - 1,3,2-dioxaborolane - Boronic acid ester - Organosulfonic acid - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Amine - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Alkylborane - Monoalkylborane - Organic oxygen compound - Primary amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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: 491.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 491.288 Da
• Monoisotopic Mass: 491.288 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 647.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 2

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