(R)-(-)-NBD-APy [=(R)-(-)-4-Nitro-7-(3-aminopyrrolidin-1-yl)-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination] - ≥98%(HPLC) , CAS No.143112-51-0

CAS: 143112-51-0 Cat. No.: R160857 Molecular Weight: 249.23 EC Number: 677-152-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

(R)-(-)-4-Nitro-7-(3-aminopyrrolidin-1-yl)benzofurazan | (R)-(-)-NBD-APY [=(R)-(-)-4-NITRO-7-(3-AMINOPYRROLIDIN-1-YL)-2,1,3-BENZOXADIAZOLE] | (R)-(-)-1-(7-Nitro-4-benzofurazanyl)-3-pyrrolidinamine | (3R)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-3-am

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(R)-(-)-4-Nitro-7-(3-aminopyrrolidin-1-yl)benzofurazan | (R)-(-)-NBD-APY [=(R)-(-)-4-NITRO-7-(3-AMINOPYRROLIDIN-1-YL)-2, 1, 3-BENZOXADIAZOLE] | (R)-(-)-1-(7-Nitro-4-benzofurazanyl)-3-pyrrolidinamine | (3R)-1-(4-nitro-2, 1, 3-benzoxadiazol-7-yl)pyrrolidin-3-am

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504767929
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767929
• Canonical Smiles: C1CN(CC1N)C2=CC=C(C3=NON=C23)[N+](=O)[O-]
• IUPAC Name: (3R)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-3-amine
• InChIKey: QSDDQXROWUJAJX-ZCFIWIBFSA-N
• INCHI: 1S/C10H11N5O3/c11-6-3-4-14(5-6)7-1-2-8(15(16)17)10-9(7)12-18-13-10/h1-2,6H,3-5,11H2/t6-/m1/s1
• Isomeric SMILES: C1CN(C[C@@H]1N)C2=CC=C(C3=NON=C23)[N+](=O)[O-]
• Molecular Weight: 249.23
• Reaxy-Rn: 40535721
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40535721&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Nitroaromatic compounds Dialkylarylamines Benzenoids Pyrrolidines Heteroaromatic compounds Furazans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Nitroaromatic compound - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Azole - Furazan - Heteroaromatic compound - Oxadiazole - Pyrrolidine - C-nitro compound - Organic nitro compound - Tertiary amine - Organic oxoazanium - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Primary amine - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Primary aliphatic amine - Organic cation - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Specific Rotation[α]: -13° (C=0.2,CH3CN)
• Molecular Weight: 249.230 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 249.086 Da
• Monoisotopic Mass: 249.086 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 336.000
• 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