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(S)-Benzylsuccinic Acid - >98.0%(HPLC), high purity , CAS No.3972-36-9

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(S)-Benzylsuccinic Acid - >98.0%(HPLC), high purity , CAS No.3972-36-9

COA

Grade & Purity:

≥98%(HPLC)

Cas Number: 3972-36-9
Molecular Weight: 208.21
EC Number: 609-742-5
MDL number: MFCD00798341
PubChem CID: 446168
PubChem SID: 488189843

In stock

Item Number

B140187

Grouped product items
SKU	Size	Availability	Price
B140187-250mg	250mg	1	$9.90
B140187-1g	1g	4	$16.90
B140187-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$63.90
B140187-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$286.90

View related series

asymmetric synthesis (590) carboxylic acid (2098) Chiral non heterocyclic block (287)

Basic Description

Synonyms	(S)-2-benzylsuccinic acid \| (2S)-2-benzylbutanedioic acid
Specifications & Purity	≥98%(HPLC)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Phenylpropanoic acids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Phenylpropanoic acids
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanoic acids
Alternative Parents	Dicarboxylic acids and derivatives Benzene and substituted derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	3-phenylpropanoic-acid - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
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

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488189843
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488189843
IUPAC Name	(2S)-2-benzylbutanedioic acid
INCHI	InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKey	GTOFKXZQQDSVFH-VIFPVBQESA-N
Smiles	C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
Isomeric SMILES	C1=CC=C(C=C1)C[C@@H](CC(=O)O)C(=O)O
Alternate CAS	3972-36-9,884-33-3
Molecular Weight	208.21
Reaxy-Rn	1966188
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1966188&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

11 results found

Lot Number	Certificate Type	Date	Item
D1707167	Certificate of Analysis	Dec 04, 2024	B140187
H2408179	Certificate of Analysis	Jun 24, 2024	B140187
H2408180	Certificate of Analysis	Jun 24, 2024	B140187
E2414104	Certificate of Analysis	May 08, 2024	B140187
E2414108	Certificate of Analysis	May 08, 2024	B140187
E2414105	Certificate of Analysis	May 08, 2024	B140187
E2414106	Certificate of Analysis	May 08, 2024	B140187
E2414103	Certificate of Analysis	May 08, 2024	B140187
E2414107	Certificate of Analysis	May 08, 2024	B140187
D2001168	Certificate of Analysis	Jan 03, 2024	B140187
C23151041	Certificate of Analysis	Mar 29, 2023	B140187

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Chemical and Physical Properties

Specific Rotation[α]	-19.0 to -23.0°
Melt Point(°C)	164.0-168.0℃
Molecular Weight	208.210 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	208.074 Da
Monoisotopic Mass	208.074 Da
Topological Polar Surface Area	74.600 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	231.000
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	1

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