(S)-3-(Methylamino)-1-(thiophen-2-yl)propan-1-ol - CAS 116539-55-0

Name: (S)-3-(Methylamino)-1-(thiophen-2-yl)propan-1-ol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB003762
Product Name:	(S)-3-(Methylamino)-1-(thiophen-2-yl)propan-1-ol
CAS:	116539-55-0
Synonyms:	2-Thiophenemethanol, α-[2-(methylamino)ethyl]-, (αS)-; 2-Thiophenemethanol, α-[2-(methylamino)ethyl]-, (S)-; (1S)-(-)-3-(Methylamino)-1-(thien-2-yl)propan-1-ol; (1S)-3-(Methylamino)-1-(thiophen-2-yl)propan-1-ol; (S)-(-)-3-(N-Methylamino)-1-(2-thienyl)-1-propanol; (S)-(-)-3-Methylamino-1-(2-thienyl)propan-1-ol; (S)-3-Methylamino-1-(2-thienyl)-1-propanol; N-Methyl-(S)-(-)-3-Hydroxy-3-(2-thiophen)propylamine; (αS)-α-[2-(Methylamino)ethyl]-2-thiophenemethanol; Duloxetine EP Impurity B

Technical Data

IUPAC Name:	(1S)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
Description:	(S)-3-(methylamino)-1-(thiophen-2-yl)propan-1-ol is an impurity of Duloxetine, an antidepressant medication used to treat major depressive disorder.
Molecular Weight:	171.26
Molecular Formula:	C8H13NOS
Canonical SMILES:	CNCCC(C1=CC=CS1)O
InChI:	InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/m0/s1
InChI Key:	YEJVVFOJMOHFRL-ZETCQYMHSA-N
Boiling Point:	294.3±35.0°C at 760 mmHg
Melting Point:	70.5-73.0°C
Purity:	98.0%
Density:	1.128±0.06 g/cm3
Solubility:	Soluble in Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Appearance:	Off-white to Pink Solid
Storage:	Store at -20°C
MDL:	MFCD07357308
LogP:	1.78190

Publication Number	Title	Priority Date
CN-110229796-A	Ketoreductase mutant and its preparing the application in Duloxetine chirality alcohol intermediate and the like	20190523
WO-2020089477-A1	New alcoxyaminopyridine derivatives for treating pain and pain related conditions	20181102
WO-2020089478-A1	New tetrahydropyrimidodiazepin and tetrahydropyridodiazepin compounds for treating pain and pain related conditions	20181102
TW-202031264-A	New alcoxyaminopyridine derivatives for treating pain and pain related conditions	20181102
CN-113166147-A	Novel tetrahydropyrimidine diazepine and tetrahydropyridine diazepine compounds for the treatment of pain and pain-related disorders	20181102

Complexity:	110
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	171.07178521
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	171.07178521
Rotatable Bond Count:	4
Topological Polar Surface Area:	60.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7