2-benzylbutanedioic acid

• ChemBase ID: 92540
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: OC(=O)CC(Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccccc1)CC(=O)O
• 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)
• InChIKey: GTOFKXZQQDSVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylbutanedioic acid
• IUPAC Traditional name: benzylsuccinic acid
• Synonyms: DL-Benzylsuccinic acid; alpha-Benzylsuccinic acid; 2-(Phenylmethyl)butanedioic Acid; Benzylsuccinic Acid; NSC 20708; D,L-Benzylsuccinic Acid; 2-Benzylbutane-1,4-dioic acid; 2-Benzylsuccinic acid; DL-BENZYLSUCCINIC ACID; DL-苄基丁二酸; α-苄基丁二酸

Database IDs

• CAS Number: 884-33-3; 36092-42-9
• EC Number: 000-000-0
• MDL Number: MFCD00055798
• Beilstein Number: 1966188
• PubChem SID: 24892039; 162079238
• PubChem CID: 3858

CALCULATED PROPERTIES

• Acid pKa: 4.2465076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26896077
• LogD (pH = 7.4): -2.918143
• Log P: 1.722876
• Molar Refractivity: 52.8075 cm^3
• Polarizability: 20.605478 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO
• Apperance: Off-White Solid
• Melting Point: 160-161°C; 160-161°C; 161-163°C

Safety Information

• Storage Condition: -20°C; -20°C Freezer
• Storage Warning: Irritant/Store at -20oC
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CPA1(1357), CPB1(1360), CPM(1368), CPN1(1369)

Product Information

• Purity: ≥99%; 98+%

DETAILS

Apollo Scientific Ltd - OR9200T

An effective inhibitor of carboxypeptidase A.

Sigma Aldrich - B8011

包装
1 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. B8011.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - B292000

An effective inhibitor of carboxypeptidase A.

REFERENCES

• Okubo, T., et al.: Bioorg. Med. Chem., 12, 3569 (2004)
• Kuehner, S., et al.: J. Bacteriol., 187, 1493 (2004)
• Inhibitor of carboxypeptidase A: J. Biol. Chem., 247, 606 (1972).