7-Anilino-3-diethylamino-6-methyl fluoran - ≥98% , CAS No.29512-49-0

CAS: 29512-49-0 Cat. No.: A183491 Molecular Weight: 476.6 EC Number: 249-676-0

GRADE & PURITY ≥98%

Synonyms

SCHEMBL2764830 | EINECS 249-676-0 | Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 6'-(diethylamino)-3'-methyl-2'-(phenylamino)- | AKOS000447886 | THDA | 3'-(Diethylamino)-6'-methyl-7'-anilinofluoran | N-102 | 2'-anilino-6'-(diethylamino)-3'-methyl-1-sp

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL2764830 | EINECS 249-676-0 | Spiro(isobenzofuran-1(3H), 9'-(9H)xanthen)-3-one, 6'-(diethylamino)-3'-methyl-2'-(phenylamino)- | AKOS000447886 | THDA | 3'-(Diethylamino)-6'-methyl-7'-anilinofluoran | N-102 | 2'-anilino-6'-(diethylamino)-3'-methyl-1-sp

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: 504756869
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756869
• Canonical Smiles: CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)NC6=CC=CC=C6)C
• IUPAC Name: 2'-anilino-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
• InChIKey: WQFYAGVHZYFXDO-UHFFFAOYSA-N
• INCHI: 1S/C31H28N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)35-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)31(25)24-14-10-9-13-23(24)30(34)36-31/h6-19,32H,4-5H2,1-3H3
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)NC6=CC=CC=C6)C
• Molecular Weight: 476.6
• Reaxy-Rn: 7732318
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7732318&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: Diarylethers Phthalides Benzofuranones Isobenzofurans Dialkylarylamines Aniline and substituted anilines Lactones Carboxylic acid esters Amino acids and derivatives Secondary amines Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Benzofuranone - Phthalide - Isobenzofuranone - Isocoumaran - Isobenzofuran - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Lactone - Oxacycle - Carboxylic acid derivative - Ether - Secondary amine - Monocarboxylic acid or derivatives - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen 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: 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: 476.600 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 476.21 Da
• Monoisotopic Mass: 476.21 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 780.000
• 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

References

1. Ling Lv, Haikuo Zhang, Jinze Wang, Di Lu, Shuoqing Zhang, Ruhong Li, Tao Deng, Lixin Chen, Xiulin Fan.  (2023)  Tuning the Cathode-Electrolyte Interphase Chemistry with Multifunctional Additive for High-Voltage Li-Ion Batteries.  Small,      [PMID:37658520] [10.1002/smll.202305464]

2. Wenbo Zhao, Ling Chen, Qian Zhao, Yuan Chen, Zhiyong Zeng.  (2019)  Liquid-solid phase-change absorption of SO2 with tertiary diamines in long-chain alkane.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2019.115814]