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1-ethynyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione - 97%, high purity , CAS No.1104637-53-7

COA

Grade & Purity:

≥97%

Cas Number: 1104637-53-7
Molecular Weight: 180.95
EC Number: 878-040-0
MDL number: MFCD11215242
PubChem CID: 71310651

In stock

Item Number

E626880

Grouped product items
SKU	Size	Availability	Price
E626880-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$134.90
E626880-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$224.90
E626880-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$314.90
E626880-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$449.90
E626880-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,801.90
E626880-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,601.90

Basic Description

Synonyms	SY278837 \| 2-Ethynyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione \| Ethynylboronic acid MIDA ester \| W13777 \| 1104637-53-7 \| 1310384-76-9 \| MFCD11215242 \| ZB0273 \| Acetyleneboronic acid MIDA ester \| DTXSID80746277 \| EN300-623216
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives
Direct Parent	Alpha amino acids and derivatives
Alternative Parents	Dicarboxylic acids and derivatives Trialkylamines Boronic acid derivatives Oxacyclic compounds Organic metalloid salts Azacyclic compounds Acetylides Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Alpha-amino acid or derivatives - Dicarboxylic acid or derivatives - Boronic acid derivative - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Acetylide - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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	2-ethynyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
INCHI	InChI=1S/C7H8BNO4/c1-3-8-12-6(10)4-9(2)5-7(11)13-8/h1H,4-5H2,2H3
InChIKey	NHVZIRZCTRJEFP-UHFFFAOYSA-N
Smiles	B1(OC(=O)CN(CC(=O)O1)C)C#C
Isomeric SMILES	B1(OC(=O)CN(CC(=O)O1)C)C#C
Alternate CAS	1104637-53-7,1310384-76-9
Molecular Weight	180.95
Reaxy-Rn	30022586
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30022586&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	180.960 g/mol
XLogP3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	181.055 Da
Monoisotopic Mass	181.055 Da
Topological Polar Surface Area	55.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	261.000
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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