Home > Compound List > Compound details
84449-80-9 molecular structure
click picture or here to close

4-[2-(piperidin-1-yl)ethoxy]benzoic acid hydrochloride

ChemBase ID: 67522
Molecular Formular: C14H20ClNO3
Molecular Mass: 285.7665
Monoisotopic Mass: 285.11317119
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OCCN1CCCCC1)O.Cl
Canonical SMILES:
OC(=O)c1ccc(cc1)OCCN1CCCCC1.Cl
InChI:
InChI=1S/C14H19NO3.ClH/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;/h4-7H,1-3,8-11H2,(H,16,17);1H
InChIKey:
CMVTYSMYHSVDIU-UHFFFAOYSA-N

Cite this record

CBID:67522 http://www.chembase.cn/molecule-67522.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(piperidin-1-yl)ethoxy]benzoic acid hydrochloride
IUPAC Traditional name
4-[2-(piperidin-1-yl)ethoxy]benzoic acid hydrochloride
Synonyms
4-(2-(Piperidin-1-yl)ethoxy)-benzoic acid hydrochloride
4-(2-(piperidin-1-yl)ethoxy)benzoic acid hydrochloride
4-(2-Piperidinoethoxy)benzoic Acid Hydrochloride
4-[2-(1-Piperidinyl)ethoxy]benzoic Acid Hydrochloride Salt
CAS Number
84449-80-9
MDL Number
MFCD06657755
PubChem SID
162033257
PubChem CID
5743835

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1514893  H Acceptors
H Donor LogD (pH = 5.5) -0.39756048 
LogD (pH = 7.4) -0.3938536  Log P -0.3869644 
Molar Refractivity 69.9385 cm3 Polarizability 27.017662 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Hot Ethanol expand Show data source
Hot Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
267-271°C dec. expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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
Salt Data
HCL expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P482025 external link
An intermediate in the synthesis of Raloxifene hydrochloride.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Balzarini, J., et al.: Biochem. Pharmacol., 31, 3673 (1982)
  • • Benvenuto, J., et al.: J. Pharm. Sci., 82, 988 (1982)
  • • Dimmock, J., et al.: Eur. J. Med. Chem., 35, 967 (1982)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle