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41910-98-9 molecular structure
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1-(4-bromophenyl)-3-(dimethylamino)-1-(pyridin-3-yl)propan-1-ol

ChemBase ID: 163012
Molecular Formular: C16H19BrN2O
Molecular Mass: 335.23886
Monoisotopic Mass: 334.06807524
SMILES and InChIs

SMILES:
c1(ccc(cc1)C(c1cccnc1)(O)CCN(C)C)Br
Canonical SMILES:
CN(CCC(c1cccnc1)(c1ccc(cc1)Br)O)C
InChI:
InChI=1S/C16H19BrN2O/c1-19(2)11-9-16(20,14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-8,10,12,20H,9,11H2,1-2H3
InChIKey:
YAYXSVOPNBARLP-UHFFFAOYSA-N

Cite this record

CBID:163012 http://www.chembase.cn/molecule-163012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)-3-(dimethylamino)-1-(pyridin-3-yl)propan-1-ol
IUPAC Traditional name
1-(4-bromophenyl)-3-(dimethylamino)-1-(pyridin-3-yl)propan-1-ol
Synonyms
α-(4-Bromophenyl)-α-[2-(dimethylamino)ethyl]-3-pyridinemethanol
CAS Number
41910-98-9
PubChem SID
162257147
PubChem CID
12914022

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B686485 external link Add to cart
PubChem 12914022 external link
Data Source Data ID Price
TRC
B686485 external link Add to cart Please log in.
Data Source Data ID
PubChem 12914022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.130026  H Acceptors
H Donor LogD (pH = 5.5) -0.7606091 
LogD (pH = 7.4) 0.92994905  Log P 2.4048698 
Molar Refractivity 85.5977 cm3 Polarizability 33.053352 Å3
Polar Surface Area 36.36 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
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B686485 external link
Intermediate for the preparation of Zimeldine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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