Naphtho(2,1-b)furan, 4-methoxy-2-nitro- , CAS No.75965-72-9

CAS: 75965-72-9 Cat. No.: N668008 Molecular Weight: 243.21

Synonyms

Naphtho(2,1-b)furan, 4-methoxy-2-nitro- | NSC329226 | 4-methoxy-2-nitronaphtho[2,1-b]furan | NSC-329226 | 2-Nitro-4-methoxynaphtho(2,1-b)furan | 4-Methoxy-2-nitronaphtho(2,1-b)furan | 2-Nitro-4-methoxynaphtho[2,1-b]furan | Naphtho[2,1-b]furan, 4-methoxy-2

Storage

Room temperature

Specifications

Synonyms

Naphtho(2, 1-b)furan, 4-methoxy-2-nitro- | NSC329226 | 4-methoxy-2-nitronaphtho[2, 1-b]furan | NSC-329226 | 2-Nitro-4-methoxynaphtho(2, 1-b)furan | 4-Methoxy-2-nitronaphtho(2, 1-b)furan | 2-Nitro-4-methoxynaphtho[2, 1-b]furan | Naphtho[2, 1-b]furan, 4-methoxy-2

Storage

Room temperature

Product Properties

• ALogP: 3.7

Names and Identifiers

• Canonical Smiles: COC1=CC2=CC=CC=C2C3=C1OC(=C3)[N+](=O)[O-]
• IUPAC Name: 4-methoxy-2-nitrobenzo[e][1]benzofuran
• InChIKey: FJXJAAFKONAPKR-UHFFFAOYSA-N
• INCHI: 1S/C13H9NO4/c1-17-11-6-8-4-2-3-5-9(8)10-7-12(14(15)16)18-13(10)11/h2-7H,1H3
• Isomeric SMILES: COC1=CC2=CC=CC=C2C3=C1OC(=C3)[N+](=O)[O-]
• Molecular Weight: 243.21
• Reaxy-Rn: 5752111
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5752111&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Naphthalenes Benzofurans Nitrofurans Nitroaromatic compounds Anisoles Alkyl aryl ethers Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthofuran - Naphthalene - Benzofuran - Nitroaromatic compound - Anisole - 2-nitrofuran - Alkyl aryl ether - Benzenoid - Furan - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Oxacycle - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HCT-116 (91556 Activities)

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HOP-92 (41141 Activities)

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Hs-578T (29457 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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IGROV-1 (47897 Activities)

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Associated Targets(non-human)

Salmonella typhimurium (15756 Activities)

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Escherichia coli (133304 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 243.210 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 243.053 Da
• Monoisotopic Mass: 243.053 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 329.000
• 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