CAS 116539-55-0 3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (-)- (HCID 10095047)

Names & identifiers

Preferred name: 3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (-)-
IUPAC: (1S)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
English name: (S)-3-(MethylaMino)-1-(2-thienyl)-1-propanol
Molecular formula: C8H13NOS
Molecular weight: 171.26

Names & synonyms

116539-55-0(S)-(-)-3-(N-methylamino)-1-(2-thienyl)-1-propanol(1S)-3-(methylamino)-1-(thiophen-2-yl)propan-1-ol3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (-)-(S)-(-)-3-methylamino-1-(2-thienyl)propan-1-ol43P2XE546ODuloxetine hydrochloride impurity B [EP]N-Methyl-(S)-(-)-3-hydroxy-3-(2-thiophen)propylamine(1S)-(-)-3-(Methylamino)-1-(thien-2-yl)propan-1-olDTXSID20151422EC 601-437-5(S)-3-Methylamino-1-(thiophene-2-yl)propan-1-ol

Show more names

(S)-3-METHYLAMINO-1-(THIOPHENE-2-YL)-PROPAN-1-OL3-Methylamino-1-(2-thienyl)-1-propanol,Duloxetine intermediate3-Methylamino-1-(2-thienyl)-1-propanol3-(N-METHYLAMINO)-1-(2-THIENYL)-1-PROPANOL(s)-3-(Methylamino)-1-(2-thienyl)-1-propanolN-MethDuloxetine-2(S)-3-(MethyLThiophene compound

2-Thiophenemethanol, alpha-(2-(methylamino)ethyl)-, (alphaS)-2-Thiophenemethanol, alpha-[2-(methylamino)ethyl]-, (alphaS)-DULOXETINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]2-THIOPHENEMETHANOL, .ALPHA.-(2-(METHYLAMINO)ETHYL)-, (.ALPHA.S)-DULOXETINE HYDROCHLORIDE IMPURITY B (EP IMPURITY)RefChem:495668DTXCID9073913Duloxetine hydrochloride impurity B

Database identifiers

CAS: 116539-55-0
PubChem CID: 10095047
DTXSID: DTXSID20151422
UNII: 43P2XE546O
EC Number: 601-437-5
Nikkaji: J1.907.774H

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 60.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 110

Physicochemical properties

Melting point: 72 to · 72.0 to 76.0 °C
Boiling point: 294.3 · 294.3±35.0 °C(Predicted)
Density: 1.128 · 1.128±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Solid
pka: 13.77 · 13.77±0.20(Predicted)
color: Off-White to Pink
Major Application: 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 DataBase Reference: 116539 · 116539-55-0
FDA UNII: 43 P2XE546O · 43P2XE546O
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
WGK Germany: 2 · WGK 2
HS Code: 2934999090 · 2934999090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3Skin Corr. 1A
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.

Danger

H302 (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.

Hazard information

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

Hazard Classes and CategoriesAcute Tox. 4 (93.3%)

Safety data

wgk: WGK 2
hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H315-H319
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Skin Corr. 1A
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313