(R)-Borophenylalanine (1S,2S,3R,5S)-(+)-2,3-pinanediol ester hydrochloride , CAS No.186906-12-7

CAS: 186906-12-7 Cat. No.: I168149 Molecular Weight: 335.68

Synonyms

DTXSID30719330 | (R)-2-phenyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)ethanamine hydrochloride | (R)-BOROPHE-(+)-PINANEDIOL-HCL | MFCD16038240 | (1R)-2-PHENYL-1-[(1S,2S,6R,8S)-2,9,9-TRIMETHYL-3,5-DIOXA-4-BORA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID30719330 | (R)-2-phenyl-1-((3aS, 4S, 6S, 7aR)-3a, 5, 5-trimethylhexahydro-4, 6-methanobenzo[d][1, 3, 2]dioxaborol-2-yl)ethanamine hydrochloride | (R)-BOROPHE-(+)-PINANEDIOL-HCL | MFCD16038240 | (1R)-2-PHENYL-1-[(1S, 2S, 6R, 8S)-2, 9, 9-TRIMETHYL-3, 5-DIOXA-4-BORA

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC4=CC=CC=C4)N.Cl
• IUPAC Name: (1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride
• InChIKey: CXRPMGWYFYLFMY-SKAYQWHWSA-N
• INCHI: 1S/C18H26BNO2.ClH/c1-17(2)13-10-14(17)18(3)15(11-13)21-19(22-18)16(20)9-12-7-5-4-6-8-12;/h4-8,13-16H,9-11,20H2,1-3H3;1H/t13-,14-,15+,16-,18-;/m0./s1
• Isomeric SMILES: B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC4=CC=CC=C4)N.Cl
• Molecular Weight: 335.68
• Reaxy-Rn: 26479010
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26479010&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Aromatic monoterpenoids Aralkylamines Benzene and substituted derivatives Quaternary ammonium salts Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organic chloride salts Monoalkylboranes Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic monoterpenoid - Pinane monoterpenoid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Quaternary ammonium salt - Boronic acid derivative - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Primary aliphatic amine - Amine - Alkylborane - Monoalkylborane - Organic oxygen compound - Organic chloride salt - Organic cation - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 335.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 335.182 Da
• Monoisotopic Mass: 335.182 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 437.000
• 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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