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HCID 10095047Erstellt: 27. Oktober 2026

3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (-)-

(S)-3-METHYLAMINO-1-(THIOPHENE-2-YL)-PROPAN-1-OL · (S)-(-)-3-(N-METHYLAMINO)-1-(2-THIENYL)-1-PROPANOL · 3-Methylamino-1-(2-thienyl)-1-propanol,Duloxetine intermediate · 3-Methylamino-1-(2-thienyl)-1-propanol · 3-(N-METHYLAMINO)-1-(2-THIENYL)-1-PROPANOL · (s)-3-(Methylamino)-1-(2-thienyl)-1-propanol · N-Meth · Duloxetine-2

https://huagongshe.com/de/chemical/10095047

Molekülstruktur von 3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (-)-

Identifikatoren & physikalische Daten

CAS No.	116539-55-0
Summenformel	C8H13NOS
Durchschnittliche Molmasse	171,26 g/mol
Monoisotopische Masse	171,07178504 g/mol
SMILES	CNCC[C@H](O)c1cccs1
InChIKey	YEJVVFOJMOHFRL-ZETCQYMHSA-N
PubChem CID	10095047
EC No.	601-437-5
DTXSID	DTXSID20151422

Chemische & physikalische Eigenschaften

XLogP	0,7
Polarare Oberfläche (TPSA)	60,5
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	4
Schwere Atome	11
Formalladung	0
Komplexität	110
Schmelzpunkt	72.0 to 76.0 °C
Siedepunkt	294.3±35.0 °C(Predicted)
Dichte	1.128±0.06 g/cm3(Predicted)
Lagerbedingungen	under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit	Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Aggregatzustand	Solid
pKa (Säurekonstante)	13.77±0.20(Predicted)
Farbe	Off-White to Pink
Hauptanwendungen	pharmaceutical small molecule
InChI	InChI=1/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/s3
InChIKey	YEJVVFOJMOHFRL-ZETCQYMHSA-N
SMILES	[C@H](C1SC=CC=1)(O)CCNC \|&1:0,r\|
CAS Datenbank	116539-55-0

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.DangerH302 (93.3%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P273, 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 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Status: Active Update: 19-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11190
Hazard Classes and Categories	Acute Tox. 4 (93.3%)
Wassergefährdungsklasse (WGK)	WGK 2
Zollcode	2934999090
Lagerklasse	8A - Combustible corrosive hazardous materials
Gefahrenklasse	Acute Tox. 4 OralAquatic Chronic 3Skin Corr. 1A

3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (-)-

CAS No.

116539-55-0

Summenformel

C8H13NOS

Durchschnittliche Molmasse

171,26 g/mol

Monoisotopische Masse

171,07178504 g/mol

SMILES

CNCC[C@H](O)c1cccs1

InChIKey

YEJVVFOJMOHFRL-ZETCQYMHSA-N

PubChem CID

10095047

EC No.

601-437-5

DTXSID

DTXSID20151422

Chemische & physikalische Eigenschaften

XLogP

0,7

Polarare Oberfläche (TPSA)

60,5

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

110

Schmelzpunkt

72.0 to 76.0 °C

Siedepunkt

294.3±35.0 °C(Predicted)

Dichte

1.128±0.06 g/cm3(Predicted)

Lagerbedingungen

under inert gas (nitrogen or Argon) at 2–8 °C

Löslichkeit

Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)

Aggregatzustand

Solid

pKa (Säurekonstante)

13.77±0.20(Predicted)

Farbe

Off-White to Pink

Hauptanwendungen

pharmaceutical small molecule

InChI

InChI=1/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/s3

InChIKey

YEJVVFOJMOHFRL-ZETCQYMHSA-N

SMILES

[C@H](C1SC=CC=1)(O)CCNC |&1:0,r|

CAS Datenbank

116539-55-0

Sicherheit & Vorschriften

GHS-Einstufung

This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.DangerH302 (93.3%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P273, 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 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Regulatorische Informationen

Status: Active Update: 19-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11190

Hazard Classes and Categories

Acute Tox. 4 (93.3%)

Wassergefährdungsklasse (WGK)

WGK 2

Zollcode

2934999090

Lagerklasse

8A - Combustible corrosive hazardous materials

Gefahrenklasse

Acute Tox. 4 OralAquatic Chronic 3Skin Corr. 1A