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1035456-54-2 molecular structure
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3-(methylamino)-1-(thiophen-2-yl)propan-1-ol; oxalic acid

ChemBase ID: 173304
Molecular Formular: C10H15NO5S
Molecular Mass: 261.2948
Monoisotopic Mass: 261.06709359
SMILES and InChIs

SMILES:
c1cc(sc1)C(CCNC)O.C(=O)(O)C(=O)O
Canonical SMILES:
OC(=O)C(=O)O.CNCCC(c1cccs1)O
InChI:
InChI=1S/C8H13NOS.C2H2O4/c1-9-5-4-7(10)8-3-2-6-11-8;3-1(4)2(5)6/h2-3,6-7,9-10H,4-5H2,1H3;(H,3,4)(H,5,6)
InChIKey:
VMAGTTSBAPAUSK-UHFFFAOYSA-N

Cite this record

CBID:173304 http://www.chembase.cn/molecule-173304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methylamino)-1-(thiophen-2-yl)propan-1-ol; oxalic acid
IUPAC Traditional name
3-(methylamino)-1-(thiophen-2-yl)propan-1-ol; oxalic acid
Synonyms
α-[2-(Methylamino)ethyl]-2-thiophenemethanol Ethanedioate
3-(Methylamino)-1-(thiophen-2-yl)propan-1-ol Oxalate
CAS Number
1035456-54-2
PubChem SID
164229214
PubChem CID
71750189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M287250 external link Add to cart
PubChem 71750189 external link
Data Source Data ID Price
TRC
M287250 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.015914  H Acceptors
H Donor LogD (pH = 5.5) -2.312066 
LogD (pH = 7.4) -1.2947512  Log P 0.8741008 
Molar Refractivity 47.0238 cm3 Polarizability 18.489101 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M287250 external link
An impurity of Duloxetine (D721000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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