(1-Methyl-1,4-diazepan-6-yl)methanol - ≥95% , CAS No.1083317-55-8

CAS: 1083317-55-8 Cat. No.: M1299491 Peso molecular: 144.21 Número EC: 820-731-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1CCNCC(C1)CO
• IUPAC Name: (1-methyl-1,4-diazepan-6-yl)methanol
• InChIKey: CUIRRVACBQLGDI-UHFFFAOYSA-N
• INCHI: 1S/C7H16N2O/c1-9-3-2-8-4-7(5-9)6-10/h7-8,10H,2-6H2,1H3
• Peso molecular: 144.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazepanes
      • Subclass 1,4-diazepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazepanes
• Subclass: 1,4-diazepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-diazepanes
• Alternative Parents: 1,3-aminoalcohols Trialkylamines Dialkylamines Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-diazepane - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary aliphatic amine - Azacycle - Secondary amine - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Alcohol - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,4-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 4 of the diazepane ring.
• 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

• Peso molecular: 144.210 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 144.126 Da
• Monoisotopic Mass: 144.126 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 97.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1