Home > Compound List > Compound details
944261-79-4 molecular structure
click picture or here to close

4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)benzoic acid

ChemBase ID: 164506
Molecular Formular: C26H31ClN2O2
Molecular Mass: 438.98954
Monoisotopic Mass: 438.20740592
SMILES and InChIs

SMILES:
c1cc(ccc1Cl)C1=C(CC(CC1)(C)C)CN1CCN(CC1)c1ccc(cc1)C(=O)O
Canonical SMILES:
Clc1ccc(cc1)C1=C(CN2CCN(CC2)c2ccc(cc2)C(=O)O)CC(CC1)(C)C
InChI:
InChI=1S/C26H31ClN2O2/c1-26(2)12-11-24(19-3-7-22(27)8-4-19)21(17-26)18-28-13-15-29(16-14-28)23-9-5-20(6-10-23)25(30)31/h3-10H,11-18H2,1-2H3,(H,30,31)
InChIKey:
JBZBOOYFIKNESP-UHFFFAOYSA-N

Cite this record

CBID:164506 http://www.chembase.cn/molecule-164506.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)benzoic acid
IUPAC Traditional name
4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)benzoic acid
Synonyms
A 803467
5-(4-Chlorophenyl)-N-(3,5-dimethoxyphenyl)-2-furancarboxamide
4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]benzoic Acid
4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid
CAS Number
944261-79-4
1044598-91-5
MDL Number
MFCD16251302
PubChem SID
162258641
PubChem CID
25058455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25058455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5346828  H Acceptors
H Donor LogD (pH = 5.5) 3.3563466 
LogD (pH = 7.4) 3.3582478  Log P 3.3805048 
Molar Refractivity 128.5164 cm3 Polarizability 49.086704 Å3
Polar Surface Area 43.78 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
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Pale Pink Solid expand Show data source
White Solid expand Show data source
Melting Point
128-130°C expand Show data source
191-193°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C377880 external link
Intermediate in the production of cell death regulators and apoptosis promoters.
Toronto Research Chemicals - C377840 external link
A selective NaV1.8 sodium channel blocker, reduces behavioral measures of chronic pain. Analgesic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Park, C., et al.: J. Med. Chem., 51, 6902 (2008)
  • • Olah, Z., et al.: J. Biol. Chem., 276, 11021 (2001)
  • • Akada, Y., et al.: Eur. J. Pharmacol., 536, 248 (2001)
  • • Joshi, S., et al.: Pain, 123, 75 (2001)
  • • McGaraughty, S., et al.: J. Pharmacol. Exp. Ther., 324, 1204 (2001)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle