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

3D Mol Similar

(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

Modify Date.: 2022-11-05 03:11

Introduction: A Duloxetine intermediate. (S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamineSupplier View more+

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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)- 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

2.1 Density: 1.111

2.1 Melting point: 78-80℃

2.1 Boiling point: 290℃

2.1 Refractive index: 1.553

2.1 Flash Point: 129℃

2.1 Precise Quality: 185.08700

2.1 PSA: 51.71000

2.1 logP: 1.73320

2.1 Appearance: White to Almost white powder to crystal

2.2 Storage: -20°C Freezer

2.3 Chemical Properties: White Solid

2.4 pKa: 13.74±0.20(Predicted)

2.5 StorageTemp: Keep in dark place,Sealed in dry,2-8°C

3. Use and Manufacturing

3.1 Usage: A Duloxetine intermediate. (S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamineSupplier

4. Safety and Handling

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: 26-36/37/39

4.1 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

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6. Synthesis Route

132335-44-5Total: 9 Synthesis Route

88-15-3 344 Suppliers

132335-44-5 215 Suppliers

Literatures:
Tetrahedron Letters, , vol. 31, # 45 p. 7101 - 7104
Yield: null

5424-47-5 74 Suppliers

132335-44-5 215 Suppliers

Literatures:
US2005/197503 A1, ; Page/Page column 4 ;
Yield: null

5424-47-5 74 Suppliers

132335-49-0 2 Suppliers

132335-44-5 215 Suppliers

Literatures:
Tetrahedron Letters, , vol. 31, # 45 p. 7101 - 7104
Yield: null

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7. Precursor and Product

precursor:

132335-49-0

287737-72-8

13636-02-7

5424-47-5

88-15-3

959392-20-2

13196-35-5

product :

161005-84-1

116539-60-7

132335-47-8

132335-46-7

116539-58-3

136434-34-9

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
CACTVS Substructure Key Fingerprint: AAADccByIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQACAAACBTl0AayAYMAAgiEACBCAAADAIAgCBBIiBgICIgINiKgkRCEUAAmwAEomAeQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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