1-(2-Phenylethyl)-1,4-diazepane - ≥98% , CAS No.40389-67-1

CAS: 40389-67-1 Cat. No.: P1364478 Formula: C₁₃H₂₀N₂ Peso molecolare: 204.32 Numero EC: 674-748-7 PubChem CID: 2737176

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: C1CNCCN(C1)CCC2=CC=CC=C2
• IUPAC Name: 1-(2-phenylethyl)-1,4-diazepane
• InChIKey: KWDPAPUJVTXSDX-UHFFFAOYSA-N
• INCHI: 1S/C13H20N2/c1-2-5-13(6-3-1)7-11-15-10-4-8-14-9-12-15/h1-3,5-6,14H,4,7-12H2
• Isomeri SMILES: C1CNCCN(C1)CCC2=CC=CC=C2
• PubChem CID: 2737176
• Peso molecolare: 204.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Aralkylamines 1,4-diazepanes Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenethylamine - 1,4-diazepane - Diazepane - Aralkylamine - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Secondary aliphatic amine - Organoheterocyclic compound - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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: 204.310 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 204.163 Da
• Monoisotopic Mass: 204.163 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 164.000
• 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 is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 40389-67-1, the molecular formula is C13H20N2, and the molecular weight is 204.32 g/mol. InChIKey KWDPAPUJVTXSDX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.