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132335-44-5 molecular structure
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(1S)-3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol

ChemBase ID: 69375
Molecular Formular: C9H15NOS
Molecular Mass: 185.2865
Monoisotopic Mass: 185.08743511
SMILES and InChIs

SMILES:
C(C[C@@H](c1cccs1)O)N(C)C
Canonical SMILES:
CN(CC[C@@H](c1cccs1)O)C
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
InChIKey:
XWCNSHMHUZCRLN-QMMMGPOBSA-N

Cite this record

CBID:69375 http://www.chembase.cn/molecule-69375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol
IUPAC Traditional name
(1S)-3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol
Synonyms
(S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine
(S)-N,N-Dimethyl-3-(2-thienyl)-3-hydroxypropanamine
(1S)-3-(Dimethylamino)-1-(2-thienyl)-1-propanol
(S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine
(1S)-3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol
(S)-1-β-Hydroxy-1-(2-thienyl)-3-dimethylaminopropane
CAS Number
132335-44-5
MDL Number
MFCD07782107
PubChem SID
162035101
PubChem CID
9964277

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.015446  H Acceptors
H Donor LogD (pH = 5.5) -1.8254272 
LogD (pH = 7.4) -0.14749803  Log P 1.2571487 
Molar Refractivity 52.3185 cm3 Polarizability 20.32851 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
74-76°C expand Show data source
Hydrophobicity(logP)
1.125 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H961825 external link
A Duloxetine intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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