4-hydroxy-benzoic acid, compd. with (2S,4E)-N-methyl-5-[5-(1-methylethoxy)-3-pyridinyl]-4-penten-2-amine (1:1)

HCID 11552485

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Grundinformationen

CAS: 691882-47-0
Standard-SMILES: CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1.O=C(O)c1ccc(O)cc1
InChIKey: IRKXQKVFYQCFHO-IDAJZJLDSA-N
Summenformel: C21H28N2O4
Durchschnittliche Molmasse: 372,5 g/mol
Monoisotopische Masse: 372,20490738

Namen und Bezeichner

Bevorzugter Name: 4-hydroxy-benzoic acid, compd. with (2S,4E)-N-methyl-5-[5-(1-methylethoxy)-3-pyridinyl]-4-penten-2-amine (1:1)
IUPAC: 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine

Namen und Synonyme

691882-47-04-hydroxy-benzoic acid, compd. with (2S,4E)-N-methyl-5-(5-(1-methylethoxy)-3-pyridinyl)-4-penten-2-amine (1:1)4-hydroxy-benzoic acid, compd. with (2S,4E)-N-methyl-5-[5-(1-methylethoxy)-3-pyridinyl]-4-penten-2-amine (1:1)RefChem:523945642-440-1WA266WB4MHIspronicline p-hydroxybenzoateSCHEMBL578852IRKXQKVFYQCFHO-IDAJZJLDSA-NIspronicline p-hydroxybenzoic acid salt(2S)-(4E)-N-methyl-5-(5-isopropoxy-3-pyridinyl)-4-penten-2-amine p-hydroxybenzoateBenzoic acid, 4-hydroxy-, compd. with (2S,4E)-N-methyl-5-[5-(1-methylethoxy)-3-pyridinyl]-4-penten-2-amine (1:1)

Datenbank-Bezeichner

CAS: 691882-47-0
PubChem CID: 11552485
UNII: WA266WB4MH
EC Number: 642-440-1

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

Polarare Oberfläche (TPSA): 91,7 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 7
Schwere Atome: 27
Formalladung: 0
Komplexität: 353

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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.