Iniparib

HCID 9796068

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Grundinformationen

CAS: 160003-66-7
Standard-SMILES: NC(=O)c1ccc(I)c([N+](=O)[O-])c1
InChIKey: MDOJTZQKHMAPBK-UHFFFAOYSA-N
Summenformel: C7H5IN2O3
Durchschnittliche Molmasse: 292,03 g/mol
Monoisotopische Masse: 291,93449

Namen und Bezeichner

Bevorzugter Name: Iniparib
IUPAC: 4-iodo-3-nitrobenzamide
Englischer Name: 4-iodo-3-nitrobenzamide
Summenformel: C7H5IN2O3
Molmasse: 292.03

Namen und Synonyme

4-Iodo-3-nitrobenzamideIniparib160003-66-7SAR240550BSI2012ZWI7KHK8FDTXSID30166784iniparibumRefChem:791040PARP-1 Inhibitor BSI-201DTXCID5089275685-396-9

Weitere Namen anzeigen

CS-420109775NSC-746045SAR240550)BSI-201 (Iniparib)iniparib/NSC-746045

937799-96-7BSI-201Iniparib (BSI-201)BSI 201Benzamide, 4-iodo-3-nitro-Iniparib [USAN]IND-71677MFCD11110639

Datenbank-Bezeichner

CAS: 160003-66-7
PubChem CID: 9796068
DTXSID: DTXSID30166784
ChEMBL: CHEMBL1170047
ChEBI: CHEBI:95067
UNII: 2ZWI7KHK8F
EC Number: 685-396-9
Nikkaji: J680.388A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 88,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 228

Physikochemische Eigenschaften

Schmelzpunkt: 150 · 150-153°
Siedepunkt: 344.8 · 344.8±32.0 °C(Predicted)
Dichte: 2.055 · 2.055±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Löslichkeit: 5 mg/mL, · DMSO: soluble5mg/mL, clear
Aggregatzustand: powder
pka: 14 · 14+-.0.50(Predicted)
Farbe: white to beige
Stabilität: 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 3 months.
InChI: 1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
InChIKey: MDOJTZQKHMAPBK-UHFFFAOYSA-N
SMILES: NC(C1=CC=C(C([N+]([O-])=O)=C1)I)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 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. 4 (97.6%)；Eye Irrit. 2 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 2921490090
risk_code: 22-36-43
hazard_code: Xn
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationChemicals and drugs that inhibit the action of POLY(ADP-RIBOSE)POLYMERASES.

Anwendungen

VerwendenIniparib is an irreversible PARP1 inhibitor. Studies show that potential therapeutic agent for the treatment of cancer, including triple-negative breast cancer.