Benzylsuccinic acid
Grundinformationen
- CAS
36092-42-9- Standard-SMILES
O=C(O)CC(Cc1ccccc1)C(=O)O- InChIKey
GTOFKXZQQDSVFH-UHFFFAOYSA-N- Summenformel
- C11H12O4
- Durchschnittliche Molmasse
- 208,21 g/mol
- Monoisotopische Masse
- 208,07355886
Überblick
2-benzylsuccinic acid is a dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has a role as a bacterial xenobiotic metabolite. It is functionally related to a succinic acid. It is a conjugate acid of a 2-benzylsuccinate(2-) and a (R)-2-benzylsuccinate.
Namen und Bezeichner
- Bevorzugter Name
- Benzylsuccinic acid
- IUPAC
- 2-benzylbutanedioic acid
- Englischer Name
- DL-Benzylsuccinic acid
- Summenformel
- C11H12O4
- Molmasse
- 208.21
Namen und Synonyme
884-33-32-benzylbutanedioic acidBenzylsuccinic acidDTXSID90859847RefChem:465683DTXCID10210395677-214-12-Benzylsuccinic acidDL-Benzylsuccinic acid36092-42-9alpha-Benzylsuccinic acidD,L-Benzylsuccinic Acid
Weitere Namen anzeigen
AKOS BC-12602-Benzylsuccinicaci2-Benzylbutane-1,4-dioic acidButanedioic acid,2-(phenylMethyl)-Benzylsuccinate, a hypoglycemic agent, and miglitol calcium
2-(phenylmethyl)butanedioic acidBenzyl butanedioic acidMFCD00055798NSC20708NSC 20708.alpha.-Benzylsuccinic acid(phenylmethyl)butanedioic acidbeta-carboxybenzenebutanoic acid
Datenbank-Bezeichner
- CAS
36092-42-9、884-33-3- PubChem CID
- 3858
- DTXSID
DTXSID90859847- ChEMBL
CHEMBL151284- ChEBI
CHEBI:16054- EC Number
- 677-214-1、688-412-2
- Nikkaji
- J80.002C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 74,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 231
Physikochemische Eigenschaften
- Schmelzpunkt
- 160 · 160-161°C
- storage temp.
- -20 °C · -20°C Freezer
- pka
- 1 · pK1: 4.11;pK2: 5.65 (20°C)
- 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
- SMILES
- C(C(=O)O)(CC(=O)O)CC1C=CC=CC=1
- CAS Datenbank
- 36092 · 36092-42-9(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Gefahrenhinweise
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hazard_code
- Xi
Chemie und Industrie
Anwendungen
VerwendenAn effective inhibitor of carboxypeptidase A
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