1-Pyrenecarboxaldehyde - ≥99% , CAS No.3029-19-4

CAS: 3029-19-4 Cat. No.: P131479 Molecular Weight: 230.26 Beilstein Registry Number: 1874889 EC Number: 221-196-6

GRADE & PURITY ≥99%

Synonyms

I9H95PVI1P | SCHEMBL52121 | 4-CARBOXALDEHYDE-N-ISOPROPYLBENZAMIDE; n-isopropyl-4-formylbenzamide; 4-formyl-N-isopropylbenzamide | 3-Pyrenylaldehyde | BBL027449 | 3-Formylpyrene | AS-48903 | SY049928 | UNII-I9H95PVI1P | AKOS015840462 | EINECS 221-196-6 | P

Storage

Room temperature

Shipped In

Normal

Overview

1-Pyrenecarboxaldehyde is a novel base-discriminating fluorescent (BDF) compound and a highly polarity-sensitive fluorophore for SNP typing.
A novel base-discriminating fluorescent (BDF) compound

Specifications

Synonyms

I9H95PVI1P | SCHEMBL52121 | 4-CARBOXALDEHYDE-N-ISOPROPYLBENZAMIDE; n-isopropyl-4-formylbenzamide; 4-formyl-N-isopropylbenzamide | 3-Pyrenylaldehyde | BBL027449 | 3-Formylpyrene | AS-48903 | SY049928 | UNII-I9H95PVI1P | AKOS015840462 | EINECS 221-196-6 | P

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488188837
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188837
• Canonical Smiles: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C=O
• IUPAC Name: pyrene-1-carbaldehyde
• InChIKey: RCYFOPUXRMOLQM-UHFFFAOYSA-N
• INCHI: 1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H
• Isomeric SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C=O
• WGK Germany: 3
• RTECS: UR2450200
• Molecular Weight: 230.26
• Beilstein: 1874889
• Reaxy-Rn: 1874889
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1874889&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Pyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Pyrenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrenes
• Alternative Parents: Phenanthrenes and derivatives Naphthalenes Aryl-aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Pyrene - Phenanthrene - Naphthalene - Aryl-aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
• 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: Light sensitive
• Melt Point(°C): 128 °C
• Molecular Weight: 230.260 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 230.073 Da
• Monoisotopic Mass: 230.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 337.000
• 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

References

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