(S)-(+)-(3,5-Dioxa-4-phospha-cyclohepta[2,1-a;3,4-a']dinaphthalen-4-yl)benzyl(methyl)amine - ≥99% , CAS No.490023-37-5

CAS: 490023-37-5 Cat. No.: D359411 Molecular Weight: 435.45 EC Number: 813-831-6

GRADE & PURITY ≥99%

Synonyms

MFCD04117686 | N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine | (11bR)-N-benzyl-N-methyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine | A871851 | SC11360 | (11bS

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Application：

Phosphoramidite ligand used in a rhodium-catalyzed enantioselective 1,4-addition of arylboronic acids to α,β-unsaturated carbonyl compounds. Also used in asymmetric hydrogenation of N-acylated β-dehydroamino esters to enantiopure β-amino acid derivatives.

Specifications

Synonyms

MFCD04117686 | N-benzyl-N-methyl-12, 14-dioxa-13-phosphapentacyclo[13.8.0.02, 11.03, 8.018, 23]tricosa-1(15), 2(11), 3, 5, 7, 9, 16, 18, 20, 22-decaen-13-amine | (11bR)-N-benzyl-N-methyldinaphtho[2, 1-d:1', 2'-f][1, 3, 2]dioxaphosphepin-4-amine | A871851 | SC11360 | (11bS

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504766440
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766440
• Canonical Smiles: CN(CC1=CC=CC=C1)P2OC3=C(C4=CC=CC=C4C=C3)C5=C(O2)C=CC6=CC=CC=C65
• IUPAC Name: N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
• InChIKey: OHGGHRJGBXAKKY-UHFFFAOYSA-N
• INCHI: 1S/C28H22NO2P/c1-29(19-20-9-3-2-4-10-20)32-30-25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)31-32/h2-18H,19H2,1H3
• Isomeric SMILES: CN(CC1=CC=CC=C1)P2OC3=C(C4=CC=CC=C4C=C3)C5=C(O2)C=CC6=CC=CC=C65
• WGK Germany: 3
• Molecular Weight: 435.45
• Reaxy-Rn: 23113812
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23113812&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 155-159 °C
• Molecular Weight: 435.500 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 435.139 Da
• Monoisotopic Mass: 435.139 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 585.000
• 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