5-Aminophthalid

5-Aminophthalide

HCID 720669CAS 65399-05-5

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Grundinformationen

Standard-SMILES: Nc1ccc2c(c1)COC2=O
InChIKey: ISMUWQMUWFPFBZ-UHFFFAOYSA-N
Summenformel: C8H7NO2
Durchschnittliche Molmasse: 149,15 g/mol
Monoisotopische Masse: 149,04767847

Namen und Bezeichner

Bevorzugter Name: 5-Aminophthalide
IUPAC: 5-amino-3H-2-benzofuran-1-one
Lokaler Name: 5-Aminophthalid
Englischer Name: 5-Aminophthalide
Summenformel: C8H7NO2
Molmasse: 149.15

Namen und Synonyme

5-Aminophthalide65399-05-55-aminoisobenzofuran-1(3H)-one5-Amino-3H-isobenzofuran-1-one1(3H)-Isobenzofuranone, 5-amino-3TMN4XTM2NEINECS 265-731-1UNII-3TMN4XTM2NDTXSID902157071-OXO-1,3-DIHYDROISOBENZOFURAN-5-AMINERefChem:102011DTXCID80138198

Weitere Namen anzeigen

Roxadustat-0025-AminophthliadeAminophthalide,5-TIMTEC-BB SBB0073585-Aminophthalide ,98%Roxadustat Impurity 915-AMINOPHENYL PHTHALEIN

265-731-15-amino-2-benzofuran-1(3H)-one5-amino-3H-2-benzofuran-1-oneMFCD007783155-amino-1,3-dihydro-2-benzofuran-1-one5-amino-3-hydroisobenzofuran-1-one5-Amino-1(3H)-isobenzofuranone5-amino-phthalide

Datenbank-Bezeichner

CAS: 65399-05-5
PubChem CID: 720669
DTXSID: DTXSID90215707
ChEMBL: CHEMBL1493900
UNII: 3TMN4XTM2N
EC Number: 265-731-1
Nikkaji: J307.388B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 52,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 181

Experimentelle und physikochemische Eigenschaften

Solubility22.2 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 178 °C · 178 °C
Siedepunkt: 438.6 · 438.6±45.0 °C(Predicted)
Dichte: 1.376 · 1.376±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: Solid
pka: 2.1 · 2.10±0.20(Predicted)
InChI: InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2
InChIKey: ISMUWQMUWFPFBZ-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(N)C=C2)CO1
CAS Datenbank: 65399 · 65399-05-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, 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 3 reports by companies from 2 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 CategoriesAcute Tox. 3 (33.3%)；Aquatic Chronic 3 (33.3%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2932990090
risk_code: 22-52
hazard_code: Xi,Xn
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3