2-((5-(((9H-Fluoren-9-ylmethoxy)carbonyl)amino)-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-2-yl)oxy)acetic acid - ≥98% , CAS No.212783-75-0

CAS: 212783-75-0 Cat. No.: S117934 Molecular Weight: 505.56

GRADE & PURITY ≥98%

Synonyms

AC-32003 | SCHEMBL22572694 | MFCD07783960 | J-013969 | BCP16052 | FT-0643964 | 2-[[5-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-2-yl]oxy]acetic acid | AKOS015920104 | 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-tr

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AC-32003 | SCHEMBL22572694 | MFCD07783960 | J-013969 | BCP16052 | FT-0643964 | 2-[[5-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-10, 11-dihydro-5H-dibenzo[a, d]cyclohepten-2-yl]oxy]acetic acid | AKOS015920104 | 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-tr

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

• Canonical Smiles: C1CC2=C(C=CC(=C2)OCC(=O)O)C(C3=CC=CC=C31)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
• IUPAC Name: 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]acetic acid
• InChIKey: XHOBPBDZGGKEOX-UHFFFAOYSA-N
• INCHI: 1S/C32H27NO5/c34-30(35)19-37-22-15-16-24-21(17-22)14-13-20-7-1-2-8-23(20)31(24)33-32(36)38-18-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29/h1-12,15-17,29,31H,13-14,18-19H2,(H,33,36)(H,34,35)
• Isomeric SMILES: C1CC2=C(C=CC(=C2)OCC(=O)O)C(C3=CC=CC=C31)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
• Molecular Weight: 505.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Dibenzocycloheptenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Dibenzocycloheptenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzocycloheptenes
• Alternative Parents: Fluorenes Phenoxyacetic acid derivatives Phenol ethers Alkyl aryl ethers Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Dibenzocycloheptene - Fluorene - Phenoxyacetate - Phenol ether - Alkyl aryl ether - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene 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

Chemical and Physical Properties

• Molecular Weight: 505.600 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 505.189 Da
• Monoisotopic Mass: 505.189 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 811.000
• 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