Boc-ThionoSer(Bzl)-1-(6-nitro)benzotriazolide - ≥95% , CAS No.184951-89-1

CAS: 184951-89-1 Cat. No.: B1284575 PubChem CID: 11798090

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(COCC1=CC=CC=C1)C(=S)N2C3=C(C=CC(=C3)[N+](=O)[O-])N=N2
• IUPAC Name: tert-butyl N-[(2S)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate
• InChIKey: ONLHTXYLWKDWEB-KRWDZBQOSA-N
• INCHI: 1S/C21H23N5O5S/c1-21(2,3)31-20(27)22-17(13-30-12-14-7-5-4-6-8-14)19(32)25-18-11-15(26(28)29)9-10-16(18)23-24-25/h4-11,17H,12-13H2,1-3H3,(H,22,27)/t17-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](COCC1=CC=CC=C1)C(=S)N2C3=C(C=CC(=C3)[N+](=O)[O-])N=N2
• Alternate CAS: 184951-89-1
• PubChem CID: 11798090

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Benzylethers Nitroaromatic compounds Triazoles Carbamate esters Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkyl ethers Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Carbonyl compounds Organic zwitterions Organonitrogen compounds Organosulfur compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Benzylether - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,3-triazole - Carbamic acid ester - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Dialkyl ether - Ether - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Organic salt - Organic zwitterion - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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: 457.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 457.142 Da
• Monoisotopic Mass: 457.142 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 676.000
• 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