4-(Azepan-1-ylmethyl)-1,3-thiazol-2-amine - ≥95% , CAS No.17386-11-7

CAS: 17386-11-7 Cat. No.: A1042981 Molecular Weight: 211.330

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCCN(CC1)CC2=CSC(=N2)N
• IUPAC Name: 4-(azepan-1-ylmethyl)-1,3-thiazol-2-amine
• InChIKey: ZCBKPRJKVXIJKU-UHFFFAOYSA-N
• INCHI: 1S/C10H17N3S/c11-10-12-9(8-14-10)7-13-5-3-1-2-4-6-13/h8H,1-7H2,(H2,11,12)
• Molecular Weight: 211.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Aralkylamines 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-disubstituted 1,3-thiazole - Azepane - Aralkylamine - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Primary amine - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen 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

• Molecular Weight: 211.330 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 211.114 Da
• Monoisotopic Mass: 211.114 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 169.000
• 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