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Ethyl 2-isocyanato-4-(methylthio)butyrate - 97%, high purity , CAS No.64505-12-0

COA

Grade & Purity:

≥97%

Cas Number: 64505-12-0
Molecular Weight: 203.26
MDL number: MFCD00078433
PubChem CID: 351396

In stock

Item Number

E301587

Grouped product items
SKU	Size	Availability	Price	Qty
E301587-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$52.90
E301587-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$172.90

Discover Ethyl 2-isocyanato-4-(methylthio)butyrate by Aladdin Scientific in 97% for only $52.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	ETHYL 2-ISOCYANATO-4-(METHYLTHIO)BUTYRATE \| 52632-06-1 \| ethyl 2-isocyanato-4-methylsulfanylbutanoate \| 64505-12-0 \| Ethyl 2-isocyanato-4-(methylthio)butanoate \| ETHYL 2-ISOCYANATO-4-(METHYLTHIO)BUTYRATE, 97 \| Ethyl alpha-isocyanato gamma-thiomethyl butyrate \| SCHEMBL9
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
        Level7 Alpha amino acid esters

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 - Alpha amino acids and derivatives
Direct Parent	Alpha amino acid esters
Alternative Parents	Fatty acid esters Isocyanates Carboxylic acid esters Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Dialkylthioethers Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-amino acid ester - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Isocyanate - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
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	ethyl 2-isocyanato-4-methylsulfanylbutanoate
INCHI	InChI=1S/C8H13NO3S/c1-3-12-8(11)7(9-6-10)4-5-13-2/h7H,3-5H2,1-2H3
InChIKey	IWXRXGRHXXLVHJ-UHFFFAOYSA-N
Smiles	CCOC(=O)C(CCSC)N=C=O
Isomeric SMILES	CCOC(=O)C(CCSC)N=C=O
Molecular Weight	203.26
Reaxy-Rn	1710840
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1710840&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	203.260 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	203.062 Da
Monoisotopic Mass	203.062 Da
Topological Polar Surface Area	81.000 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	202.000
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

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