(S)-1-Phenyl-3-propanolamine

HCID 2734520CAS 82769-76-4

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Grundinformationen

Standard-SMILES: N[C@@H](CCO)c1ccccc1
InChIKey: SEQXIQNPMQTBGN-VIFPVBQESA-N
Summenformel: C9H13NO
Durchschnittliche Molmasse: 151,21 g/mol
Monoisotopische Masse: 151,09971404

Namen und Bezeichner

Bevorzugter Name: (S)-1-Phenyl-3-propanolamine
IUPAC: (3S)-3-amino-3-phenylpropan-1-ol
Englischer Name: (S)-3-Amino-3-phenylpropan-1-ol
Summenformel: C9H13NO
Molmasse: 151.21

Namen und Synonyme

(s)-1-phenyl-3-propanolamineRefChem:407816(-)-3-Amino-3-phenylpropanol635-104-0(S)-3-Amino-3-phenylpropan-1-ol82769-76-4(3S)-3-amino-3-phenylpropan-1-olMFCD01311768(s)-3-phenyl-beta-alaninol(S)-3-Amino-3-phenyl-1-propanol(s)-beta-phenylalaninolDapoxetine Impurity 50

Weitere Namen anzeigen

S-β-Phe-ol(S)-3-Amino-3-phenyLMaraviroc Impurity 9Dapoxetine Impurity 47Dapoxetine Impurity N1(S)-3-Amino-3-phenylpropi-1-ol

SCHEMBL1454854(3S)-3-amino-3-phenyl-1-propanol(s)-3-amino-3-phenyl propan-1-ol(s)-3-amino-3-phenyl-propan-1-olAC-071(S)-3-AMINO-3-PHENYLPROPANOLAKOS015854099CS-W002754

Datenbank-Bezeichner

CAS: 82769-76-4
PubChem CID: 2734520
DTXSID: DTXSID90370345
EC Number: 635-104-0
Nikkaji: J2.580.312D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 46,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 99

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-69 °C
Siedepunkt: 273.23 °C · 273.23°C (rough estimate)
Dichte: 1.0406 · 1.0406 (rough estimate)
Brechungsindex: 1.4755 · 1.4755 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 14.9 · 14.90±0.10(Predicted)
Aggregatzustand: Viscous Liquid or Low Melting Solid
Farbe: Colorless or white
CAS Datenbank: 82769 · 82769-76-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (97.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 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.