3,3'-Dihydroxy-4,4'-methylendi-2-naphthoesure

Pamoic Acid

HCID 8546CAS 130-85-8

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Grundinformationen

Standard-SMILES: O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: WLJNZVDCPSBLRP-UHFFFAOYSA-N
Summenformel: C23H16O6
Durchschnittliche Molmasse: 388,4 g/mol
Monoisotopische Masse: 388,09468823

Überblick

Pamoic acid is a dicarboxylic acid. It is functionally related to a 2-naphthoic acid. It is a conjugate acid of a pamoate(2-).

Namen und Bezeichner

Bevorzugter Name: Pamoic Acid
IUPAC: 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
Lokaler Name: 3,3'-Dihydroxy-4,4'-methylendi-2-naphthoesure
Englischer Name: Pamoic acid
Summenformel: C23H16O6
Molmasse: 388.37

Namen und Synonyme

PAMOIC ACID130-85-8Embonic acid4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)Pamosaeure2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acidDTXSID90489847RRQ8QZ38NNSC-301882-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)

Weitere Namen anzeigen

PamoicPaMoic aciPamic acidPalMer acidPamuric acidPamoicAcid98%EMBIONIC ACIDPamoicAcid>

DTXCID9028910CHEBI:501864-((3-carboxy-2-hydroxynaphthalen-1-yl)methyl)-3-hydroxynaphthalene-2-carboxylic acidRefChem:858447204-998-0C23H16O6NSC30188MFCD00004079

Datenbank-Bezeichner

CAS: 130-85-8
PubChem CID: 8546
DTXSID: DTXSID9048984
ChEMBL: CHEMBL177880
ChEBI: CHEBI:50186
UNII: 7RRQ8QZ38N
EC Number: 204-998-0
Nikkaji: J10.641K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,8
Polarare Oberfläche (TPSA): 115 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 29
Formalladung: 0
Komplexität: 568

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · ≥300 °C (dec.)
Siedepunkt: 434.1 °C · 434.1°C (rough estimate)
Dichte: 1.2472 · 1.2472 (rough estimate)
Brechungsindex: 1.4593 · 1.4593 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in nitrobenzene, pyridine
Aggregatzustand: Crystalline Powder
pka: 2.67 · 2.67±0.30(Predicted)
Farbe: Yellow to yellow-green
Wasserlöslichkeit: PRACTICALLY INSOLUBLE
Merck: 14 · 14,7005
BRN: 901319 · 901319
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
SMILES: OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O
CAS Datenbank: 130 · 130-85-8(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy- (130-85-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (15.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 72 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 09-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/23671

2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (15.3%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29182990
RTECS-Nr.: QL2180000
risk_code: 36/37/38-48-41-37/38-20/21/22
Toxizität: eye-rbt 100 mg MOD FCTOD7 20,573,82
hazard_code: Xi,Xn
safety_code: 26-36-45-36/37/39-22
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-: ACTIVE

Anwendungen

VerwendenPamoic acid is used in preparation of repository derivatives of medicinal agents, used in pharmacology to increase the solubility of a drug in water.