(R)-BoroLeu-(+)-Pinanediol hydrochloride - ≥95% , CAS No.779357-85-6

CAS: 779357-85-6 Cat. No.: R195045 Peso molecular: 301.66 PubChem CID: 46911940

GRADE & PURITY ≥95%

Synonyms

(S)-3-AMINO-3-(3-PYRIDYL)PROPIONICACIDMETHYLESTERHYDROCHLORIDE | (1R)-1-[(3aS, 4S, 6S, 7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutylamine hydrochloride salt | SCHEMBL554448 | (?R)-(1S,2S,3R,5S)-Pinanediol-1-amino-3-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(S)-3-AMINO-3-(3-PYRIDYL)PROPIONICACIDMETHYLESTERHYDROCHLORIDE | (1R)-1-[(3aS, 4S, 6S, 7aR)-hexahydro-3a, 5, 5-trimethyl-4, 6-methano-1, 3, 2-benzodioxaborol-2-yl]-3-methylbutylamine hydrochloride salt | SCHEMBL554448 | (?R)-(1S, 2S, 3R, 5S)-Pinanediol-1-amino-3-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC(C)C)N.Cl
• IUPAC Name: (1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;hydrochloride
• InChIKey: XIWVZUJBIPFACB-CDVUYJLHSA-N
• INCHI: 1S/C15H28BNO2.ClH/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16;/h9-13H,6-8,17H2,1-5H3;1H/t10-,11-,12+,13-,15-;/m0./s1
• Isómeros SMILES: B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)N.Cl
• PubChem CID: 46911940
• Peso molecular: 301.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Monoalkylboranes Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pinane monoterpenoid - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Organoheterocyclic compound - Oxacycle - Organic metalloid salt - Amine - Hydrochloride - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Primary aliphatic amine - Alkylborane - Monoalkylborane - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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

Propiedades químicas y físicas

• Peso molecular: 301.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 301.198 Da
• Monoisotopic Mass: 301.198 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 373.000
• 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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