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(S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine structure
(S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine structure

(S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine

Iupac Name:(1S)-3-(dimethylamino)-1-thiophen-2-ylpropan-1-ol
CAS No.:132335-44-5
Molecular Weight:185.29
Introduction: A Duloxetine intermediate. (S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamineSupplier View more+
1. Names and Identifiers
1.1 Name
(S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine
1.2 Synonyms

(1S)-3-(Dimethylamino)-1-(2-thienyl)-1-propanol (1S)-3-(Dimethylamino)-1-(2-thienyl)propan-1-ol (1S)-3-(dimethylamino)-1-thiophen-2-ylpropan-1-ol (S)-(-)-N,N-dimethyl-3-hydroxy-3-(2-thienyl)propylamine (S)-(-)-N-DIMETHYL-3-HYDROXY-3-(2-THIENYL)-PROPANAMINE (S)-1-BETA-HYDROXY-1-(2-THIENYL)-3-DIMETHYLAMINOPROPANE (S)-1-HYDROXY-1-(2-THIENYL)-3-DIMETHYLAMINOPROPANE (S)-2-[3-(Dimethylamino)-1-hydroxypropyl]thiophene (s)-3-(dimethylamino)-1-(2-thienyl)-1-propanol (S)-N,N-DIMETHYL-3- (2-THIENYL)-3-HYDROXYPROPANAMINE (S)-N,N-dimethyl-3-hydroxy-3-(2-thienyl)-2-propanamine 2-Thiophenemethanol, α-[2-(dimethylamino)ethyl]-, (αS)- 4292369 Duloxetine intermediate AA MFCD07782107 S-(-)-N,N-DIMETHYL-3-HYDROXY-3-(2-THIENYL)PROPANAMINE T5SJ BYQ2N1&1 &&S Form

1.3 CAS No.
132335-44-5
1.4 CID
9964277
1.5 EINECS(EC#)
603-565-7
1.6 Molecular Formula
C9H15NOS (isomer)
1.7 Inchi
InChI=1S/C9H15NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-4,7-8,11H,5-6H2,1-2H3/t8-/m0/s1
1.8 InChkey
XWCNSHMHUZCRLN-QMMMGPOBSA-N
1.9 Canonical Smiles
CN(C)CCC(C1=CC=CS1)O
1.10 Isomers Smiles
CN(C)CC[C@@H](C1=CC=CS1)O
2. Properties
3.1 Density
1.111
3.1 Melting point
78-80℃
3.1 Boiling point
290℃
3.1 Refractive index
1.553
3.1 Flash Point
129℃
3.1 Vapour pressure
0.001mmHg at 25°C
3.1 Precise Quality
185.08700
3.1 PSA
51.71000
3.1 logP
1.73320
3.1 Appearance
White to Almost white powder to crystal
3.2 Chemical Properties
White Solid
3.3 pKa
13.74±0.20(Predicted)
3.4 StorageTemp
Keep in dark place,Sealed in dry,2-8°C
3. Use and Manufacturing
4.1 Usage
A Duloxetine intermediate. (S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamineSupplier
4. Safety and Handling
5.1 Risk Statements
36/37/38
5.1 Safety Statements
26-36/37/39
5.1 Specification

?(S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine (CAS NO.132335-44-5) is also named as (1S)-3-(Dimethylamino)-1-(2-thienyl)-1-propanol?; (1S)-3-(Dimethylamino)-1-(2-thienyl)propan-1-ol ; (1S)-3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol ; 2-thiophenemethanol, alpha-[2-(dimethylamino)ethyl]-, (alphaS)- .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Chemical Properties
White Solid
8.1 Uses
A Duloxetine intermediate.
9. Computational chemical data
  • Molecular Weight:185.29g/mol
  • Molecular Formula:C9H15NOS
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.2
  • Exact Mass:185.08743528
  • Monoisotopic Mass:185.08743528
  • Complexity:130
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:51.7
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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