2-Benzoxazolinone - ≥98% , CAS No.59-49-4

CAS: 59-49-4 Cat. No.: B111321 Molecular Weight: 135.12 Beilstein Registry Number: 119481 EC Number: 200-430-0

GRADE & PURITY ≥98%

Synonyms

BBL027537 | CCG-266124 | AB00979475-01 | BBL101875 | Z56854468 | 2(3H)-Benzoxazolinone | BDBM50168000 | Benzo[d]oxazol-2-ol | AC-10467 | DTXSID9049324 | MFCD19300814 | 2-BENZOXAZOLINONE | AMY2575 | Benzoxazolinone | CHEBI:145233 | SMR000112271 | 9T-0220 |

Storage

Room temperature

Shipped In

Normal

Overview

2-Benzoxazolinone is a phytoanticipin and its biotransformation by endophytic fungi isolated from Aphelandra tetragona was studied. 2-Benzoxazolinone is a natural chemical produced by rye (Secale cereale) and has strong phytotoxic properties.

Specifications

Synonyms

BBL027537 | CCG-266124 | AB00979475-01 | BBL101875 | Z56854468 | 2(3H)-Benzoxazolinone | BDBM50168000 | Benzo[d]oxazol-2-ol | AC-10467 | DTXSID9049324 | MFCD19300814 | 2-BENZOXAZOLINONE | AMY2575 | Benzoxazolinone | CHEBI:145233 | SMR000112271 | 9T-0220 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488179994
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179994
• Canonical Smiles: C1=CC=C2C(=C1)NC(=O)O2
• IUPAC Name: 3H-1,3-benzoxazol-2-one
• InChIKey: ASSKVPFEZFQQNQ-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
• Isomeric SMILES: C1=CC=C2C(=C1)NC(=O)O2
• WGK Germany: 3
• RTECS: DM4905000
• Molecular Weight: 135.12
• Beilstein: 119481
• Reaxy-Rn: 119481
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119481&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Benzenoids Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - Benzenoid - Heteroaromatic compound - Oxazole - Azole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• 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 (26471 Activities)

Discover Target: CYP1A2

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

HepG2 (196354 Activities)

Explore this target

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

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

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

DAO Tchem D-amino-acid oxidase (802 Activities)

Discover Target: DAO

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

OGT Tchem UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (206 Activities)

Discover Target: OGT

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Mus musculus (284745 Activities)

Explore this target

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

COS-7 (515 Activities)

Explore this target

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

Mast cell (119 Activities)

Explore this target

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

Abutilon theophrasti (831 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 320 °F
• Flash Point(°C): 160 °C
• Melt Point(°C): 139-142°C
• Molecular Weight: 135.120 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.032 Da
• Monoisotopic Mass: 135.032 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 158.000
• 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