Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
Grundinformationen
- CAS
20303-31-5- Standard-SMILES
COC(=O)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C- InChIKey
KCXNIAMRWFWMOX-UHFFFAOYSA-N- Summenformel
- C18H21NO4
- Durchschnittliche Molmasse
- 315,4 g/mol
- Monoisotopische Masse
- 315,14705815
Namen und Bezeichner
- Bevorzugter Name
- Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
- IUPAC
- benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
- Englischer Name
- Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
- Summenformel
- C18H21NO4
- Molmasse
- 315.36
Namen und Synonyme
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionateRefChem:816714629-231-020303-31-5benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylateMFCD00010681MLS0000714681H-Pyrrole-3-propanoic acid, 2,4-dimethyl-5-[(phenylmethoxy)carbonyl]-, methyl esterUPCMLD-DP155Oprea1_855982UPCMLD-DP155:001BDBM44579
Weitere Namen anzeigen
Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylateMethyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolmethyl 5-(benzyloxycarbonyl)dimethyl-3-pyrrolepropionateMethyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate 97%
DTXSID00349683HMS3307B204-(2-Methoxycarbonyl-ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid benzyl esterNCGC00022790-02SMR000037041SY008177FT-0637976SCHEMBL59661
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,2
- Polarare Oberfläche (TPSA)
- 68,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 406
Physikochemische Eigenschaften
- Schmelzpunkt
- 98 · 98-99 °C (lit.)
- Siedepunkt
- 468.8 · 468.8±45.0 °C(Predicted)
- Dichte
- 1.175 · 1.175±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- powder
- pka
- 16.12 · 16.12±0.50(Predicted)
- InChI
- InChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3
- InChIKey
- KCXNIAMRWFWMOX-UHFFFAOYSA-N
- SMILES
- N1C(C(OCC2=CC=CC=C2)=O)=C(C)C(CCC(OC)=O)=C1C
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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Sicherheitsdaten
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
Chemie und Industrie
Anwendungen
VerwendenMethyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate may be used in chemical synthesis studies.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter40 Anbieter
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
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