(R)-(-)-NBD-Py-NCS [=(R)-(-)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination] - ≥98%(HPLC) , CAS No.163927-29-5

CAS: 163927-29-5 Cat. No.: R160964 Peso molecular: 291.29 Número EC: 677-147-8 PubChem CID: 16218431

GRADE & PURITY ≥98%(HPLC)

Synonyms

(R)-(-)-NBD-Py-NCS [=(R)-(-)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole] | 4-[(3R)-3-Isothiocyanatopyrrolidin-1-yl]-7-nitro-2,1,3-benzoxadiazole | (R)-(-)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole | 2,1,3-Benzo

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

(R)-(-)-NBD-Py-NCS [=(R)-(-)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2, 1, 3-benzoxadiazole] | 4-[(3R)-3-Isothiocyanatopyrrolidin-1-yl]-7-nitro-2, 1, 3-benzoxadiazole | (R)-(-)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2, 1, 3-benzoxadiazole | 2, 1, 3-Benzo

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504768343
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768343
• Sonrisas canónicas: C1CN(CC1N=C=S)C2=CC=C(C3=NON=C23)[N+](=O)[O-]
• IUPAC Name: 7-[(3R)-3-isothiocyanatopyrrolidin-1-yl]-4-nitro-2,1,3-benzoxadiazole
• InChIKey: CHKCHHTYBXOUKH-SSDOTTSWSA-N
• INCHI: 1S/C11H9N5O3S/c17-16(18)9-2-1-8(10-11(9)14-19-13-10)15-4-3-7(5-15)12-6-20/h1-2,7H,3-5H2/t7-/m1/s1
• Isómeros SMILES: C1CN(C[C@@H]1N=C=S)C2=CC=C(C3=NON=C23)[N+](=O)[O-]
• PubChem CID: 16218431
• Peso molecular: 291.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Nitroaromatic compounds Dialkylarylamines Benzenoids Pyrrolidines Heteroaromatic compounds Furazans Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Benzenoid - Azole - Furazan - Oxadiazole - Pyrrolidine - Heteroaromatic compound - Tertiary amine - Organic nitro compound - Isothiocyanate - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organosulfur compound - Amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
• 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

• Sensibilidad: Air Sensitive,Heat Sensitive
• Rotación específica [α]: -535° (C=0.2,CH3CN)
• Peso molecular: 291.290 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 291.043 Da
• Monoisotopic Mass: 291.043 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 438.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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