N-(p-Hydroxyphenethyl)-N-(2-bromo-5-hydroxy-4-methoxybenzyl)formamide - ≥97% , CAS No.122584-18-3

CAS: 122584-18-3 Cat. No.: N336422 Molecular Weight: 380.25 EC Number: 602-791-3

GRADE & PURITY ≥97%

Synonyms

Inter-4 of galantamine | R10004 | Formamide, N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]- | J-004830 | BCP14754 | N-(2-Bromo-5-hydroxy-4-methoxybenzyl)-N-(4-hydroxyphenethyl)formamide | EC 602-791-3 | N-(2-Bromo-5-hydroxy-4-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Inter-4 of galantamine | R10004 | Formamide, N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]- | J-004830 | BCP14754 | N-(2-Bromo-5-hydroxy-4-methoxybenzyl)-N-(4-hydroxyphenethyl)formamide | EC 602-791-3 | N-(2-Bromo-5-hydroxy-4-

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504765677
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765677
• Canonical Smiles: COC1=C(C=C(C(=C1)Br)CN(CCC2=CC=C(C=C2)O)C=O)O
• IUPAC Name: N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]formamide
• InChIKey: WZPIJXQLACAELC-UHFFFAOYSA-N
• INCHI: 1S/C17H18BrNO4/c1-23-17-9-15(18)13(8-16(17)22)10-19(11-20)7-6-12-2-4-14(21)5-3-12/h2-5,8-9,11,21-22H,6-7,10H2,1H3
• Isomeric SMILES: COC1=C(C=C(C(=C1)Br)CN(CCC2=CC=C(C=C2)O)C=O)O
• Molecular Weight: 380.25
• Reaxy-Rn: 5115411
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5115411&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Amaryllidaceae alkaloids
      • Subclass Norbelladine-type amaryllidaceae alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Amaryllidaceae alkaloids
• Subclass: Norbelladine-type amaryllidaceae alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Norbelladine-type amaryllidaceae alkaloids
• Alternative Parents: Methoxyphenols Anisoles Phenoxy compounds P-bromophenols Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Bromobenzenes Aryl bromides Tertiary carboxylic acid amides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organic oxides Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Norbelladine skeleton - Methoxyphenol - 4-halophenol - 4-bromophenol - Phenol ether - Methoxybenzene - Phenoxy compound - Anisole - Bromobenzene - Phenol - Alkyl aryl ether - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Tertiary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organobromide - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as norbelladine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids compounds containing the norbelladine skeleton. They are derived initially from the condensation of tyramine and protocatechuic aldehyde or its derivatives in plants.
• 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

• Solubility: Soluble in Dimethyl Sulfoxide and Methanol
• Melt Point(°C): 153-155 °C
• Molecular Weight: 380.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 379.042 Da
• Monoisotopic Mass: 379.042 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 363.000
• 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