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17692-31-8 molecular structure
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3-(4-phenylpiperazin-1-yl)propane-1,2-diol

ChemBase ID: 130322
Molecular Formular: C13H20N2O2
Molecular Mass: 236.3101
Monoisotopic Mass: 236.15247789
SMILES and InChIs

SMILES:
OC(CN1CCN(c2ccccc2)CC1)CO
Canonical SMILES:
OCC(CN1CCN(CC1)c1ccccc1)O
InChI:
InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2
InChIKey:
PTVWPYVOOKLBCG-UHFFFAOYSA-N

Cite this record

CBID:130322 http://www.chembase.cn/molecule-130322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-phenylpiperazin-1-yl)propane-1,2-diol
IUPAC Traditional name
katril
Synonyms
(±)-Dropropizine
Dropropizine
3-(4-Phenylpiperazin-1-yl)propane-1,2-diol
3-(4-苯基-1-哌嗪基)-1,2-丙二醇
(±)-羟苯哌嗪
CAS Number
17692-31-8
EC Number
241-683-7
MDL Number
MFCD00079124
PubChem SID
24893851
162224601
PubChem CID
3169
ATC CODE
R05DB19
CHEMBL
151445
Chemspider ID
3057
KEGG ID
D07393
Unique Ingredient Identifier
U0K8WHL37U
Wikipedia Title
Dropropizine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.997467  H Acceptors
H Donor LogD (pH = 5.5) -1.5244824 
LogD (pH = 7.4) 0.16557367  Log P 0.6079723 
Molar Refractivity 68.7915 cm3 Polarizability 26.394426 Å3
Polar Surface Area 46.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
TZ1074800 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Target
Others expand Show data source
Purity
95+% expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D4285 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D4285.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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