(S)-tert-Butyl 1-(chloromethyl)-5-hydroxy-1H-benzo[e]indole-3(2H)-carboxylate
Grundinformationen
- CAS
130007-86-2- Standard-SMILES
CC(C)(C)OC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21- InChIKey
DGPQGWRHSMFTSW-LLVKDONJSA-N- Summenformel
- C18H20ClNO3
- Durchschnittliche Molmasse
- 333,8 g/mol
- Monoisotopische Masse
- 333,1131712
Namen und Bezeichner
- Bevorzugter Name
- (S)-tert-Butyl 1-(chloromethyl)-5-hydroxy-1H-benzo[e]indole-3(2H)-carboxylate
- IUPAC
- tert-butyl (1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate
- Englischer Name
- (S)-TERT-BUTYL 1-(CHLOROMETHYL)-5-HYDROXY-1H-BENZO[E]INDOLE-3(2H)-CARBOXYLATE
- Summenformel
- C18H20ClNO3
- Molmasse
- 333.81
Namen und Synonyme
130007-86-2(S)-tert-Butyl 1-(chloromethyl)-5-hydroxy-1H-benzo[e]indole-3(2H)-carboxylatetert-butyl (S)-1-(chloromethyl)-5-hydroxy-1,2-dihydro-3H-benzo[e]indole-3-carboxylateMFCD29059844N-Boc-seco-CBItert-butyl (1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate3H-Benz[e]indole-3-carboxylic acid,1-(chloromethyl)-1,2-dihydro-5-hydroxy-, 1,1-dimethylethyl ester, (1S)-(S)-tert-Butyl1-(chloromethyl)-5-hydroxy-1H-benzo[e]indole-3(2H)-carboxylateSCHEMBL1903631DGPQGWRHSMFTSW-LLVKDONJSA-NAKOS027335669CS-15685
Weitere Namen anzeigen
3H-Benz[e]indole-3-carboxylic acid, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-, 1,1-dimethylethyl ester, (1S)-
SY247450CS-0029983F50370F601318(S)-3-Boc-1-(chloromethyl)-5-hydroxybenzo[e]indoline(S)-3-Boc-1-(chloromethyl)-5-hydroxy-2,3-dihydro-1H-benzo[e]indole(S)-tert-Butyl 1-(chloromethyl)-5-hydroxy-1H-benzo[e]indole-3(2H)-carboxylate 95% (HPLC)S)-Tert-Butyl 1-(chloromethyl)-5-hydroxy-1H-benzo[e]indole-3(2H)-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4
- Polarare Oberfläche (TPSA)
- 49,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 450
Physikochemische Eigenschaften
- Schmelzpunkt
- 161 °C · 161 °C (decomp)
- Siedepunkt
- 493.7 · 493.7±45.0 °C(Predicted)
- Dichte
- 1.275 · 1.275±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- Aggregatzustand
- powder
- pka
- 9.63 · 9.63±0.40(Predicted)
- InChI
- 1S/C18H20ClNO3/c1-18(2,3)23-17(22)20-10-11(9-19)16-13-7-5-4-6-12(13)15(21)8-14(16)20/h4-8,11,21H,9-10H2,1-3H3/t11-/m1/s1
- InChIKey
- DGPQGWRHSMFTSW-LLVKDONJSA-N
- SMILES
- OC1=C2C(C=CC=C2)=C3C(N(C(OC(C)(C)C)=O)C[C@H]3CCl)=C1
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, 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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
Chemie und Industrie
Anwendungen
VerwendenN-Boc-CBI best used as its seco precursor (seco-N-Boc-CBI) is a simple alkylation subunit analog of that found in the naturally occurring antitumor agents the duocarmycins, yatakemycin, and CC-1065, which act by sequence selective DNA alkylation.
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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