1-Methyl-3-pyrrolidinol, (+)-

HCID 643504CAS 104641-59-0

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Grundinformationen

Standard-SMILES: CN1CC[C@H](O)C1
InChIKey: FLVFPAIGVBQGET-YFKPBYRVSA-N
Summenformel: C5H11NO
Durchschnittliche Molmasse: 101,15 g/mol

Namen und Bezeichner

Bevorzugter Name: 1-Methyl-3-pyrrolidinol, (+)-
IUPAC: (3S)-1-methylpyrrolidin-3-ol
Englischer Name: (S)-(+)-1-Methyl-3-pyrrolidinol
Summenformel: C5H11NO
Molmasse: 101.15

Namen und Synonyme

104641-59-0(S)-(+)-1-Methyl-3-pyrrolidinol(3S)-1-methylpyrrolidin-3-ol(S)-1-Methyl-3-pyrrolidinol(S)-(+)-3-Hydroxy-N-methylpyrrolidine3-Pyrrolidinol, 1-methyl-, (3S)-1-Methyl-3-pyrrolidinol, (S)-1-Methyl-3-pyrrolidinol, (+)-3-Pyrrolidinol, 1-methyl-, (S)-0354U26A1PRefChem:434260624-171-1

Weitere Namen anzeigen

Methyl-3-PyrrolidinolCAS:104641-59-0CHEMPACIFIC 38130Glycopyrrolate Impurity 8Glycopyrrolate Impurity 21(S)-N-Methyl-3-pyrrolidinol(R)-3-Hydroxy-1-methylpyr...

677-547-2(S)-1-methylpyrrolidin-3-ol(S)-3-Hydroxy-1-methylpyrrolidineMFCD03788748(S)-3-HYDROXY-1-METHYL-PYRROLIDINE(+)-1-methyl-3-pyrrolidinolUNII-0354U26A1PSCHEMBL134941

Datenbank-Bezeichner

CAS: 104641-59-0
PubChem CID: 643504
UNII: 0354U26A1P
EC Number: 677-547-2
Nikkaji: J2.651.280H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 23,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 65,1

Physikochemische Eigenschaften

Siedepunkt: 181 · 181-182 °C(lit.)
Dichte: 0.993 g/mL · 0.993 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.4660(lit.)
Flammpunkt: 192 °F · 192 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Liquid
pka: 14.95 · 14.95±0.20(Predicted)
Farbe: Colorless to yellow to brown
BRN: 4349394 · 4349394
InChI: 1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3/t5-/m0/s1
InChIKey: FLVFPAIGVBQGET-YFKPBYRVSA-N
SMILES: CN1CC[C@H](O)C1
CAS Datenbank: 104641 · 104641-59-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 29339900
RTECS-Nr.: TM9570000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(S)-1-Methyl-3-pyrrolidinol is a useful synthetic intermediate. It is used to prepare diaryl acylaminopyrimidines as adenosine A2A antagonists. It is also used to synthesize (alkoxyamino)(pyridinylamino)pyrazinecarbonitriles as selective checkpoint kinase 1 (CHK1) inhibitors with oral antitumor activities.