CAS 134234-12-1 Traxoprodil (HCID 219101)

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Grundinformationen

CAS: 134234-12-1
Standard-SMILES: C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QEMSVZNTSXPFJA-HNAYVOBHSA-N
Summenformel: C20H25NO3
Durchschnittliche Molmasse: 327,4 g/mol
Monoisotopische Masse: 327,18344366

Namen und Bezeichner

Bevorzugter Name: Traxoprodil
IUPAC: 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
Englischer Name: (1S,2S)-1-(4-HYDROXYPHENYL)-2-(4-HYDROXY-4-PHENYLPIPERIDINO)-1-PROPANOL
Summenformel: C20H25NO3
Molmasse: 327.42

Namen und Synonyme

Traxoprodil134234-12-1CP-101606UTC046R5HMDTXSID901586051-Piperidineethanol, 4-hydroxy-alpha-(4-hydroxyphenyl)-beta-methyl-4-phenyl-, (S-(R*,R*))-traxoprodilumRefChem:190698DTXCID6081096(Alpha-S,Beta-S)-4-Hydroxy-Alpha-(P-Hydroxyphenyl)-Beta-Methyl-4-Phenyl-1-Piperidineethanol1-((1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-olTraxoprodil [INN]

Weitere Namen anzeigen

CP-101CP 981131-((1S,2S)propan-2-yl)(+)-CP 101,606Traxoprodil - Bio-X ?CP-101,606 >=98% (HPLC)

CP-101,6061-[(1s,2s)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-olCP 101606(1S,2S)-1-(4-HYDROXYPHENYL)-2-(4-HYDROXY-4-PHENYLPIPERIDINO)-1-PROPANOLMFCD00926469CHEMBL17350CP101606traxoprodil(cp-101,606)

Datenbank-Bezeichner

CAS: 134234-12-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 63,9 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 24
Formalladung: 0
Komplexität: 380

Physikochemische Eigenschaften

Siedepunkt: 534.4 · 534.4±50.0 °C(Predicted)
Dichte: 1.228 · 1.228
storage temp.: 2 · 2-8°C
Löslichkeit: 35 mg/mL · DMSO: ≥35mg/mL
pka: 9.99 · 9.99±0.26(Predicted)
Aggregatzustand: powder
Farbe: white to tan
InChI: 1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1
InChIKey: QEMSVZNTSXPFJA-HNAYVOBHSA-N
SMILES: C[C@@H]([C@@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 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.