Fluo-3 - ≥70% , CAS No.123632-39-3

CAS: 123632-39-3 Cat. No.: F131394 Molecular Weight: 769.53

GRADE & PURITY ≥70%

Synonyms

Fluo 3 | N-(2-(2-(2-(bis(carboxymethyl)amino)-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthene-9-yl)phenoxy)ethoxy)-4-methylphenyl)-N-(carboxymethyl)-glycine | {[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Fluorescent indicator for calcium used in flow cytometry. Fluorescence intensity increases about 40-fold after calcium binding.

Specifications

Synonyms

Fluo 3 | N-(2-(2-(2-(bis(carboxymethyl)amino)-5-(2, 7-dichloro-6-hydroxy-3-oxo-3H-xanthene-9-yl)phenoxy)ethoxy)-4-methylphenyl)-N-(carboxymethyl)-glycine | {[2-(2-{2-[bis(carboxymethyl)amino]-5-(2, 7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-

Specifications & Purity

≥70%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥70%

Names and Identifiers

• Pubchem Sid: 504756592
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756592
• Canonical Smiles: CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O
• IUPAC Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
• InChIKey: OZLGRUXZXMRXGP-UHFFFAOYSA-N
• INCHI: 1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
• Isomeric SMILES: CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O
• Molecular Weight: 769.53
• Reaxy-Rn: 10636569
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10636569&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Tetracarboxylic acids and derivatives Alpha amino acids Aminophenyl ethers Phenoxy compounds Aminotoluenes Dialkylarylamines Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Amino acids Cyclic ketones Oxacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Aminophenyl ether - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Heteroaromatic compound - Cyclic ketone - Amino acid - Amino acid or derivatives - Tertiary amine - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• External Descriptors: xanthene dye

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

Associated Targets(Human)

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Abcc1 Multidrug resistance-associated protein 1 (42 Activities)

Discover Target: Abcc1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 769.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 16
• Exact Mass: 768.112 Da
• Monoisotopic Mass: 768.112 Da
• Topological Polar Surface Area: 221.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1490.000
• 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