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4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxylic acid - 97%, high purity , CAS No.261350-47-4

COA

Grade & Purity:

≥97%

Cas Number: 261350-47-4
Molecular Weight: 167.16
EC Number: 839-742-2
MDL number: MFCD10566736
PubChem CID: 15880725

In stock

Item Number

T638049

Grouped product items
SKU	Size	Availability	Price
T638049-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$19.90
T638049-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$59.90
T638049-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$481.90

View related series

Aromatic heterocyclic compounds (462) Isooxazole compounds (15)

Basic Description

Synonyms	H11065 \| MFCD10566736 \| DTXSID40579088 \| 4,5,6,7-tetrahydro-2,1-benzisoxazole-3-carboxylic acid \| A818199 \| 4,5,6,7-Tetrahydrobenzo[c]isoxazole-3-carboxylic acid \| AS-76472 \| AKOS005172466 \| F2147-5458 \| STK506114 \| CS-0073030 \| 2,1-Benzisoxazole-3-carbox
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Isoxazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Isoxazoles
Intermediate Tree Nodes	Not available
Direct Parent	Isoxazoles
Alternative Parents	Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxylic acid
INCHI	InChI=1S/C8H9NO3/c10-8(11)7-5-3-1-2-4-6(5)9-12-7/h1-4H2,(H,10,11)
InChIKey	RZZGDFMRRLFKRP-UHFFFAOYSA-N
Smiles	C1CCC2=NOC(=C2C1)C(=O)O
Isomeric SMILES	C1CCC2=NOC(=C2C1)C(=O)O
Alternate CAS	261350-47-4
PubChem CID	15880725
Molecular Weight	167.16

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	167.160 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	167.058 Da
Monoisotopic Mass	167.058 Da
Topological Polar Surface Area	63.300 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	195.000
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

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