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(S)-Benzyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride - ≥97%, high purity , CAS No.1194550-59-8

COA

Grade & Purity:

≥97%

Cas Number: 1194550-59-8
Molecular Weight: 333.403646
MDL number: MFCD29919305
PubChem CID: 44514642

In stock

Item Number

B770293

Grouped product items
SKU	Size	Availability	Price
B770293-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$133.90
B770293-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$535.90
B770293-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$802.90
B770293-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,605.90

Basic Description

Specifications & Purity	≥97%
Storage Temp	Room temperature,Argon charged
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 Phenylalanine 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	Phenylalanine and derivatives
Alternative Parents	Alpha amino acid esters Benzyloxycarbonyls Amphetamines and derivatives Benzenesulfonyl compounds Fatty acid esters Aralkylamines Sulfones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - Benzyloxycarbonyl - Benzenesulfonyl group - Aralkylamine - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Sulfonyl - Sulfone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Primary aliphatic amine - Primary amine - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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	benzyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
INCHI	InChI=1S/C17H19NO4S.ClH/c1-23(20,21)15-9-5-8-14(10-15)11-16(18)17(19)22-12-13-6-3-2-4-7-13;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m0./s1
InChIKey	QMFDSGLDMSBMLX-NTISSMGPSA-N
Smiles	CS(=O)(=O)C1=CC=CC(=C1)CC(C(=O)OCC2=CC=CC=C2)N.Cl
Isomeric SMILES	CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)N.Cl
PubChem CID	44514642
Molecular Weight	333.403646

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	369.900 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	369.08 Da
Monoisotopic Mass	369.08 Da
Topological Polar Surface Area	94.800 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	479.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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	2

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