2-Propyl-2-pentenoic acid
Grundinformationen
- CAS
60218-41-9- Standard-SMILES
CCC=C(CCC)C(=O)O- InChIKey
ZKNJEOBYOLUGKJ-UHFFFAOYSA-N- Summenformel
- C8H14O2
- Durchschnittliche Molmasse
- 142,2 g/mol
- Monoisotopische Masse
- 142,09937969
Überblick
valproate metabolite; RN given refers to parent cpd
Namen und Bezeichner
- Bevorzugter Name
- 2-Propyl-2-pentenoic acid
- IUPAC
- 2-propylpent-2-enoic acid
- Englischer Name
- 2-Enevalproic acid
- Summenformel
- C8H14O2
- Molmasse
- 142.2
Namen und Synonyme
2-Propyl-2-pentenoic acid60218-41-92-Pentenoic acid, 2-propyl-DTXSID201312507delta2-Valproic acid2-n-Propylpent-2-enoic acid2-envalproic acid2-enVPARefChem:483268DTXCID0017423002-propylpent-2-enoic acid2-ENEVALPROICACID
Weitere Namen anzeigen
2-ene-VPAdelta2,3 Vpe2-en-valproicacid2-Enevalproic acid2-Propyl-2-pentenoate(E)-2-Ene-valproic acidE-delta(2)-Valproic acid2-propylpenten-2-oic Acid
(E,Z) 2-Propyl-2-pentenoic Acid2-Pentenoicacid,2-propyl-,(2E)-2-Pentenoic acid, 2-propyl-, (2E)-33786-46-8MFCD00801107SCHEMBL6916002-n-propylpenta-2-enoic acidorb1693398
Datenbank-Bezeichner
- CAS
60218-41-9- PubChem CID
- 104893
- DTXSID
DTXSID201312507- EC Number
- 809-330-7
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 136
Experimentelle und physikochemische Eigenschaften
LogP2.44
Physikochemische Eigenschaften
- Schmelzpunkt
- 36 °C · 36 °C
- Siedepunkt
- 242.9 · 242.9±9.0 °C(Predicted)
- Dichte
- 0.956 · 0.956±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- Löslichkeit
- 15 mg/ml; · DMF: 15 mg/ml; DMSO: 20 mg/ml; Ethanol: 30 mg/ml; PBS (pH 7.2): 1 mg/ml
- pka
- 5.03 · 5.03±0.36(Predicted)
- BRN
- 1721109 · 1721109
- Stabilität
- Hygroscopic, Light, Temperature and Moisture Sensitive
- Major Application
- pharmaceutical
- InChI
- 1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+
- InChIKey
- ZKNJEOBYOLUGKJ-FNORWQNLSA-N
- SMILES
- CC/C=C(CCC)/C(O)=O
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
Danger
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory InformationChemical: 2-Pentenoic acid, 2-propyl-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 3 (97.6%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 Oral
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Drugs used to prevent SEIZURES or reduce their severity.
An agent that causes the production of physical defects in the developing embryo.
Anwendungen
Beschreibung(E,Z)-2-propyl-2-Pentenoic acid is a bioactive metabolite of valproic acid that exhibits the same profile and potency of anticonvulsant activity in animal models as its parent compound without any observed teratogenicity and hepatotoxicity.
VerwendenA metabolite of Valproic Acid
Anbieter29 Anbieter
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海澜克医药科技有限公司021-52216295 lankepharma · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
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