4-[(2,4-Dimethoxyphenyl)(Fmoc-amino)methyl]phenoxyacetic acid - ≥98% , CAS No.145069-56-3

CAS: 145069-56-3 Cat. No.: D110161 Molecular Weight: 539.58 Beilstein Registry Number: 5841553 EC Number: 604-455-1

GRADE & PURITY ≥98%

Synonyms

Fmoc-2,4-dimethoxy-4-(carboxymethyloxy)-benzhydrylamine | 2-{4-[(2,4-DIMETHOXYPHENYL)({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)METHYL]PHENOXY}ACETIC ACID | 4-[(2,4-Dimethoxyphenyl)[(9H-fluoren-9-ylmethoxy)carbonylamino]methyl]phenoxyacetic Acid | N-fmoc-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Fmoc-2, 4-dimethoxy-4-(carboxymethyloxy)-benzhydrylamine | 2-{4-[(2, 4-DIMETHOXYPHENYL)({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)METHYL]PHENOXY}ACETIC ACID | 4-[(2, 4-Dimethoxyphenyl)[(9H-fluoren-9-ylmethoxy)carbonylamino]methyl]phenoxyacetic Acid | N-fmoc-

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761605
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761605
• Canonical Smiles: COC1=CC(=C(C=C1)C(C2=CC=C(C=C2)OCC(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)OC
• IUPAC Name: 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid
• InChIKey: UPMGJEMWPQOACJ-UHFFFAOYSA-N
• INCHI: 1S/C32H29NO7/c1-37-22-15-16-27(29(17-22)38-2)31(20-11-13-21(14-12-20)39-19-30(34)35)33-32(36)40-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-17,28,31H,18-19H2,1-2H3,(H,33,36)(H,34,35)
• Isomeric SMILES: COC1=CC(=C(C=C1)C(C2=CC=C(C=C2)OCC(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)OC
• WGK Germany: 3
• Alternate CAS: 126828-35-1
• Molecular Weight: 539.58
• Beilstein: 5841553
• Reaxy-Rn: 5841553
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5841553&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Diphenylmethanes Phenoxyacetic acid derivatives Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Diphenylmethane - Fluorene - Phenoxyacetate - M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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

• Melt Point(°C): 180℃
• Molecular Weight: 539.600 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 539.194 Da
• Monoisotopic Mass: 539.194 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 808.000
• 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