Sbb057656 - ≥95% , CAS No.5107-12-0

CAS: 5107-12-0 Cat. No.: S1349738 Formula: C₁₃H₁₆N₂O₅ Peso molecolare: 280.28

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC(=CC=C1C(=O)NCCCCCC(=O)O)[N+](=O)[O-]
• IUPAC Name: 6-[(4-nitrobenzoyl)amino]hexanoic acid
• InChIKey: QJUKPUCOWZIKDA-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O5/c16-12(17)4-2-1-3-9-14-13(18)10-5-7-11(8-6-10)15(19)20/h5-8H,1-4,9H2,(H,14,18)(H,16,17)
• Peso molecolare: 280.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzamides Nitro fatty acids Benzoyl derivatives Medium-chain fatty acids Nitroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic salts Carbonyl compounds Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Nitro fatty acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Medium-chain fatty acid - Fatty acyl - Fatty acid - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic salt - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 280.280 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 280.106 Da
• Monoisotopic Mass: 280.106 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 345.000
• 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

Domande frequenti

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5107-12-0, the molecular formula is C13H16N2O5, and the molecular weight is 280.28 g/mol. InChIKey QJUKPUCOWZIKDA-UHFFFAOYSA-N.

What documentation is provided?

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