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Di-tert-butyl 3，5-dimethyl-1H-pyrrole-2，4-dicarboxylate - ≥97%, high purity , CAS No.94461-44-6

COA

Grade & Purity:

≥97%

Cas Number: 94461-44-6
Molecular Weight: 295.37
PubChem CID: 40428943

In stock

Item Number

D731867

Grouped product items
SKU	Size	Availability	Price
D731867-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$194.90
D731867-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$278.90
D731867-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$629.90
D731867-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,538.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrroles
    - Subclass Pyrrole carboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrroles
Subclass	Pyrrole carboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyrrole carboxylic acids and derivatives
Alternative Parents	Substituted pyrroles Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyrrole-2-carboxylic acid or derivatives - Pyrrole-3-carboxylic acid or derivatives - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (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	ditert-butyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
INCHI	InChI=1S/C16H25NO4/c1-9-11(13(18)20-15(3,4)5)10(2)17-12(9)14(19)21-16(6,7)8/h17H,1-8H3
InChIKey	KQSCGNZQARWILK-UHFFFAOYSA-N
Smiles	CC1=C(NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C
Isomeric SMILES	CC1=C(NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C
Alternate CAS	94461-44-6
PubChem CID	40428943
Molecular Weight	295.37

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	295.370 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	295.178 Da
Monoisotopic Mass	295.178 Da
Topological Polar Surface Area	68.400 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	405.000
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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