Skip to the beginning of the images gallery

(2S，4R)-1-(tert-Butoxycarbonyl)-4-(2-iodobenzyl)pyrrolidine-2-carboxylic acid - ≥97%, high purity , CAS No.959573-29-6

COA

Grade & Purity:

≥97%

Cas Number: 959573-29-6
Molecular Weight: 431.27
PubChem CID: 2762041

In stock

Item Number

P700502

Grouped product items
SKU	Size	Availability	Price	Qty
P700502-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$362.90

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 Proline 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 - Alpha amino acids and derivatives
Direct Parent	Proline and derivatives
Alternative Parents	Pyrrolidine carboxylic acids Iodobenzenes Aryl iodides Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Proline or derivatives - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Pyrrolidine - Carbonic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organoiodide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
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	(2S,4R)-4-[(2-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
INCHI	InChI=1S/C17H22INO4/c1-17(2,3)23-16(22)19-10-11(9-14(19)15(20)21)8-12-6-4-5-7-13(12)18/h4-7,11,14H,8-10H2,1-3H3,(H,20,21)/t11-,14+/m1/s1
InChIKey	HBWLCAGHSYMYMX-RISCZKNCSA-N
Smiles	CC(C)(C)OC(=O)N1CC(CC1C(=O)O)CC2=CC=CC=C2I
Isomeric SMILES	CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)CC2=CC=CC=C2I
PubChem CID	2762041
Molecular Weight	431.27

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	431.300 g/mol
XLogP3	3.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	431.059 Da
Monoisotopic Mass	431.059 Da
Topological Polar Surface Area	66.800 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	448.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration