1',3'-Dihydro-8-methoxy-1',3',3'-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indole] - ≥98% , CAS No.1498-89-1

CAS: 1498-89-1 Cat. No.: D404294 Molecular Weight: 352.39 EC Number: 216-103-0

GRADE & PURITY ≥98%

Synonyms

1',3'-Dihydro-8-methoxy-1',3',3'-trimethyl-6-nitrospiro[2H-1- | 8'-methoxy-6'-nitro-1,3,3-trimethylspiro(indoline-2,2'-[2h]chromene) | AKOS015898279 | D95411 | Tecarfarin [USAN] | C24H25FN4O5 | DTXSID501124250 | Spiro[2H-1-benzopyran-2, 8-methoxy-1',3',3'

Storage

Argon charged,Room temperature

Overview

Maximum Absorption Wavelength:269(MeOH)nm

Specifications

Synonyms

1', 3'-Dihydro-8-methoxy-1', 3', 3'-trimethyl-6-nitrospiro[2H-1- | 8'-methoxy-6'-nitro-1, 3, 3-trimethylspiro(indoline-2, 2'-[2h]chromene) | AKOS015898279 | D95411 | Tecarfarin [USAN] | C24H25FN4O5 | DTXSID501124250 | Spiro[2H-1-benzopyran-2, 8-methoxy-1', 3', 3'

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187196
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187196
• Canonical Smiles: CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C(=CC(=C4)[N+](=O)[O-])OC)C)C
• IUPAC Name: 8-methoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
• InChIKey: IZDVWQPIYXTGIF-UHFFFAOYSA-N
• INCHI: 1S/C20H20N2O4/c1-19(2)15-7-5-6-8-16(15)21(3)20(19)10-9-13-11-14(22(23)24)12-17(25-4)18(13)26-20/h5-12H,1-4H3
• Isomeric SMILES: CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C(=CC(=C4)[N+](=O)[O-])OC)C)C
• Molecular Weight: 352.39
• Reaxy-Rn: 51344
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51344&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Methoxyanilines Indoles and derivatives Nitroaromatic compounds Dialkylarylamines Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Indole or derivatives - Methoxyaniline - Nitroaromatic compound - Anisole - Dialkylarylamine - Alkyl aryl ether - Benzenoid - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

• Sensitivity: Moisture Sensitive
• Melt Point(°C): 165 °C(dec.)
• Molecular Weight: 352.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 352.142 Da
• Monoisotopic Mass: 352.142 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 601.000
• 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. Linping Tian, Wenjie Zhu, Xinjie Chen, Yingxuan Feng, Hongfei Hu, Hanwei Wang, Baokang Dang, Hao Chai, Qingfeng Sun, Yushan Yang, Yingying Li.  (2024)  Flexible transparent wood with reversible photoresponsive property.  POLYMER,      [PMID:] [10.1016/j.polymer.2024.126725]