(1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane Hydrochloride - ≥99% , CAS No.866783-13-3

CAS: 866783-13-3 Cat. No.: D728660 Molecular Weight: 243.73 EC Number: 617-905-7 PubChem CID: 16115313

GRADE & PURITY ≥99%

Synonyms

(1S)-4,5-Dimethoxy-1-(Methylaminomethyl)-Benzocyclobutane HCl | (7S)-3,4-Dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-methanamine hydrochloride | (7S)-3,4-Dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-methanamine hydrochloride

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

(1S)-4, 5-Dimethoxy-1-(Methylaminomethyl)-Benzocyclobutane HCl | (7S)-3, 4-Dimethoxy-N-methylbicyclo[4.2.0]octa-1, 3, 5-triene-7-methanamine hydrochloride | (7S)-3, 4-Dimethoxy-N-methylbicyclo[4.2.0]octa-1, 3, 5-triene-7-methanamine hydrochloride

Specifications & Purity

≥99%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CNCC1CC2=CC(=C(C=C12)OC)OC.Cl
• IUPAC Name: 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylmethanamine;hydrochloride
• InChIKey: SWSAIQSQSDOONK-SBSPUUFOSA-N
• INCHI: 1S/C12H17NO2.ClH/c1-13-7-9-4-8-5-11(14-2)12(15-3)6-10(8)9;/h5-6,9,13H,4,7H2,1-3H3;1H/t9-;/m1./s1
• Isomeric SMILES: CNC[C@H]1CC2=CC(=C(C=C12)OC)OC.Cl
• Alternate CAS: 866783-13-3
• PubChem CID: 16115313
• Molecular Weight: 243.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Aralkylamines Alkyl aryl ethers Dialkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anisole - Aralkylamine - Alkyl aryl ether - Secondary amine - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 243.730 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 243.103 Da
• Monoisotopic Mass: 243.103 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 210.000
• 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: 2

XLogP3