Molecule

ID:103234

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₆O₆
Molecular Mass
388.36954
Exact Mass
388.09468823
Charge
0
InChI
InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
InChIKey
WLJNZVDCPSBLRP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O
Isomeric Smiles
OC(=O)c1c(O)c(Cc2c3ccccc3cc(C(=O)O)c2O)c2ccccc2c1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.95
LogD (pH = 5.5)
0.57
Log P
6.05
Rotatable Bonds
4
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
false
Acid pKa
2.38
Polar Surface Area
115.06
Polarizability
38.82
Molar Refractivity
107.17
LOG S
-6.09
Names and Identifiers
Synonyms
EMBONIC ACIDPamoic acid4,4'-methylene-bis-[2-hydroxy-3-naphthoic acid]1,1'-Methylene-bis(2-hydroxy-3-naphthoic acid)Pamoic acidEmbonic acid亚甲基双羟萘酸1,1′-Methylene-bis(2-hydroxy-3-naphthoic acid)帕莫酸扑酸Pamoic acid4,4′-Methylenebis(3-hydroxy-2-naphthoic acid)4,4′-亚甲基二(3-羟基-2-萘甲酸)4,4'-Methylenebis[3-hydroxy-2-naphthalenecarboxylic AcidNSC 401324,4'-Methylenebis[3-hydroxy-2-naphthoic Acid]NSC 301882,2'-Dihydroxy-1,1'-dinaphthylmethane-3,3'-dicarboxylic AcidKG 1224,4'-Methylenebis(3-hydroxy-2-naphthoic acid)4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)帕莫酸4,4'-methylenebis(3-hydroxy-2-Naphthalenecarboxylic acid)4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)PamosaeureEmbonic acidpamoic acid4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)
IUPAC name
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
IUPAC Traditional name
pamoic acid
Registration numbers
EC Number
204-998-0
CAS Number
130-85-8
Beilstein Number
901319
Wikipedia Title
Pamoic_acid
MeSH Name
Pamoic+acid
Chemspider ID
8228
Unique Ingredient Identifier
7RRQ8QZ38N
PubChem CID
8546
MDL Number
MFCD00004079
Merck Index
147005
BRENDA Database
1.1.1.402.7.7.7
SureChEMBL Database
SCHEMBL5721
BRENDA Ligand Database
39866
ACToR Database
108626-78-4130-85-8
BKMS React Database
39866
Protein Data Bank
7ere
CompTox Database
DTXSID9048984
MetaboLights Database
MTBLS3750
BindingDB Database
38549
NMRShiftDB Database
20229565
Properties
Safety Information
RTECS
QL2180000
Storage Condition
Room Temperature (15-30°C)
European Hazard Symbols
Irritant Irritant (Xi)
MSDS Link
Risk Statements 
R:36
R36/37/38
36/37/38
Safety Statements 
S:26
S26 36
26-36
26-37
Main Hazard
Causes skin irritation
Causes serious eye irritation
May cause respiratory irritation
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
German water hazard class
3
GHS Signal Word
Warning
GHS Hazard statements 
H315-H319-H335
GHS Pictograms 
GHS07
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
GHS Precautionary statements 
P261-P305+P351+P338
P261-P305+P351+P338-P302+P352-P321-P405-P501A
TSCA Listed
是
Product Information
Certificate of Analysis
Empirical Formula (Hill Notation)
C23H16O6
Purity
≥97.0% (T)
95+%
99%
97%
Physical Property
p𝘒ₐ
2.675
Partition Coefficient
6.169
Melting Point
≥300 °C
≥300 °C (dec.)
>300°C
Solubility
Soluble in nitrobenzene, pyridine
Pharmacology Properties
Gene Information
human ... PTPN1(5770), PTPRF(5792)
Related Proteins
Molecular Spectra
NMR
¹H
¹H NMR spectrum of PAMOIC ACID
Molecule Details
Yellow crystals, used in preparation of repository derivatives of medicinal agents.
Packaging
100 g in poly bottle
Agonist of the orphan G protein-coupled receptor GPR35: a potent activator of extracellular signal-regulated kinase and β-arrestin2 with antinociceptive activity. Used as an inhibitor in the real-time fluorescence enzymatic characterization study of spec
References
PubChem Literature
From Data Sources
• Zhao, P. et al.: Mol. Pharmacol., 78, 560 (2010)
• Dorjsujen, D. et al.: Nuc. Acids Res., 37, e128 (2010)
Bioactivity
PubChem BioAssay
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