Furofenac , CAS No.56983-13-2

CAS: 56983-13-2 Cat. No.: F336818 분자식: C₁₂H₁₄O₃ 분자량: 206.24

Synonyms

2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid | BRN 1375893 | SCHEMBL35188 | 5-Benzofuranacetic acid, 2-ethyl-2,3-dihydro-, (+)- | FT-0668913 | Furofenaco | Furofenac [INN] | UNII-VY65CGG61J | DTXSID40866602 | Furofenaco [INN-Spanish] | VY65CGG61J

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid | BRN 1375893 | SCHEMBL35188 | 5-Benzofuranacetic acid, 2-ethyl-2,3-dihydro-, (+)- | FT-0668913 | Furofenaco | Furofenac [INN] | UNII-VY65CGG61J | DTXSID40866602 | Furofenaco [INN-Spanish] | VY65CGG61J

보관 조건

Room temperature

배송

Normal

이름과 식별자

정식 스마일

CCC1CC2=C(O1)C=CC(=C2)CC(=O)O

IUPAC Name

2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid

InChIKey

MYQXHLQMZLTSDB-UHFFFAOYSA-N

INCHI

1S/C12H14O3/c1-2-10-7-9-5-8(6-12(13)14)3-4-11(9)15-10/h3-5,10H,2,6-7H2,1H3,(H,13,14)

이성체 SMILES

CCC1CC2=C(O1)C=CC(=C2)CC(=O)O

분자량

206.24

Reaxy-Rn

1375893

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1375893&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: Alkyl aryl ethers Benzenoids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Alkyl aryl ether - Benzenoid - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran 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

화학 및 물리적 특성

• 분자량: 206.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.094 Da
• Monoisotopic Mass: 206.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 239.000
• 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