(S)-(-)-3-Acetamidopyrrolidine

HCID 7021471CAS 114636-31-6

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Grundinformationen

Standard-SMILES: CC(=O)N[C@H]1CCNC1
InChIKey: HDCCJUCOIKLZNM-LURJTMIESA-N
Summenformel: C6H12N2O
Durchschnittliche Molmasse: 128,17 g/mol
Monoisotopische Masse: 128,09496301

Namen und Bezeichner

Bevorzugter Name: (S)-(-)-3-Acetamidopyrrolidine
IUPAC: N-[(3S)-pyrrolidin-3-yl]acetamide
Englischer Name: (3S)-(-)-3-ACETAMIDOPYRROLIDINE
Summenformel: C6H12N2O
Molmasse: 128.17

Namen und Synonyme

(S)-(-)-3-AcetamidopyrrolidineRefChem:407690N-(3S)-3-Pyrrolidinylacetamide631-217-4114636-31-6(3S)-(-)-3-Acetamidopyrrolidine(S)-N-(pyrrolidin-3-yl)acetamideN-[(3S)-pyrrolidin-3-yl]acetamideAcetamide, N-(3S)-3-pyrrolidinyl-(S)-3-AcetamidopyrrolidineMFCD00082748DTXSID60427370

Weitere Namen anzeigen

S-AAPCAS:114636-31-6(S)-3-Acetaminopyrrolidine(S)-3-ACETAMIDO-PYRROLIDINE(S)-3-ACETYLAMINO PYRROLIDINE(3S)-(-)-3-AcetaminopyrrolidineN-[(3S)-3-Pyrrolidinyl]acetamide

(S)-N-pyrrolidin-3-yl-acetamide(S)-N-(pyrrolidin-3-yl) acetamideCS-W011129AS-35553N-(3-Pyrrolidinyl)acetamide #SCHEMBL39850(3S)-3-acetamidopyrrolidineSCHEMBL666297

Datenbank-Bezeichner

CAS: 114636-31-6
PubChem CID: 7021471
DTXSID: DTXSID60427370
EC Number: 631-217-4
Nikkaji: J254.873I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,7
Polarare Oberfläche (TPSA): 41,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 114

Physikochemische Eigenschaften

Schmelzpunkt: 56 · 56-58°C
Siedepunkt: 70 · 70-72°C 40mm
Dichte: 1.04 · 1.04±0.1 g/cm3(Predicted)
Brechungsindex: -48 ° · -48 ° (C=1, EtOH)
Flammpunkt: 70 · 70-72°C/40mm
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
pka: 15.94 · 15.94±0.20(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
BRN: 4904139 · 4904139
CAS Datenbank: 114636 · 114636-31-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (11.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (88.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (86.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 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.