Xanthen-9-carbonsure

Xanthene-9-carboxylic acid

HCID 65736CAS 82-07-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)C1c2ccccc2Oc2ccccc21
InChIKey: VSBFNCXKYIEYIS-UHFFFAOYSA-N
Summenformel: C14H10O3
Durchschnittliche Molmasse: 226,23 g/mol
Monoisotopische Masse: 226,06299418

Namen und Bezeichner

Bevorzugter Name: Xanthene-9-carboxylic acid
IUPAC: 9H-xanthene-9-carboxylic acid
Lokaler Name: Xanthen-9-carbonsure
Englischer Name: XANTHENE-9-CARBOXYLIC ACID
Summenformel: C14H10O3
Molmasse: 226.23

Namen und Synonyme

Xanthene-9-carboxylic acid9H-Xanthene-9-carboxylic acid82-07-5Xanthenecarboxylic acidXanthanoic acid63A81F6A8VNSC-66208DTXSID70231501RefChem:902258DTXCID30153992201-394-99-Xanthenecarboxylic acid

Weitere Namen anzeigen

xanthoic acidXanthene-9-carboxyLXanthin-9-formic acidXanthanoic Acid (100 mg)9H-xanthene-9-carboxylate

MFCD00005059UNII-63A81F6A8VMaybridge1_0063409-xanthenylcarboxylic acidSCHEMBL40617Xanthene-?9-?carboxylic acidXANTHINE-9-CARBOXYLIC ACIDXanthene-9-carboxylic acid, 98%

Datenbank-Bezeichner

CAS: 82-07-5
PubChem CID: 65736
DTXSID: DTXSID70231501
ChEMBL: CHEMBL520
ChEBI: CHEBI:191142
UNII: 63A81F6A8V
EC Number: 201-394-9
Nikkaji: J40.679A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 17
Formalladung: 0
Komplexität: 280

Physikochemische Eigenschaften

Schmelzpunkt: 221 · 221-225 °C (lit.)
Siedepunkt: 391.3 · 391.3±41.0 °C(Predicted)
Dichte: 1.335 · 1.335±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 0.1 g/mL, · methanol: 0.1 g/mL, clear
pka: 4.3 · 4.30±0.20(Predicted)
Farbe: White to Off-White
Wasserlöslichkeit: Insoluble in water.
BRN: 174414 · 174414
InChI: InChI=1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)
InChIKey: VSBFNCXKYIEYIS-UHFFFAOYSA-N
SMILES: C1(C(O)=O)C2=C(C=CC=C2)OC2=C1C=CC=C2
CAS Datenbank: 82 · 82-07-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29329990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39-37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenXanthene-9-carboxylic Acid is xanthrene derivative that is capable of inhibiting the TTR conformational changes facilitating amyloid fibril formation.