Hydrocarbostyril (HCID 64796)

Namen und Bezeichner

Bevorzugter Name: Hydrocarbostyril
IUPAC: 3,4-dihydro-1H-quinolin-2-one
Englischer Name: 3,4-DIHYDROQUINOLIN-2(1H)-ONE
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

553-03-73,4-Dihydro-2(1H)-quinolinone3,4-Dihydroquinolin-2(1H)-oneHydrocarbostyril3,4-Dihydrocarbostyril3,4-Dihydro-2-quinolinolo-Aminohydrocinnamic acid lactam2-Oxo-1,2,3,4-tetrahydroquinoline2CKG6TX32FNSC-49170DTXSID40203816RefChem:788994

Weitere Namen anzeigen

3,4-Dihydro-2-quinolinoneinoneDIHYDROCARBOSTYRILdihydro-α-quinolone

DTXCID70126307621-863-5942-197-41,2,3,4-tetrahydroquinolin-2-one3,4-dihydro-1H-quinolin-2-one2(1H)-Quinolinone, 3,4-dihydro-Dihydro-quinolinoneMFCD00016722

Datenbank-Bezeichner

CAS: 553-03-7
PubChem CID: 64796
DTXSID: DTXSID40203816
ChEMBL: CHEMBL388582
ChEBI: CHEBI:194726
UNII: 2CKG6TX32F
EC Number: 621-863-5、942-197-4
Nikkaji: J6.725C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 29,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 167

Experimentelle und physikochemische Eigenschaften

Solubility15.9 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 165 · 165-167 °C (lit.)
Siedepunkt: 267.28 °C · 267.28°C (rough estimate)
Dichte: 1.1135 · 1.1135 (rough estimate)
Brechungsindex: 1.52 · 1.5200 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,DMSO:PBS (pH 7.2) (1:6): 0.14 mg/ml
Aggregatzustand: Crystalline Powder
pka: 14.76 · 14.76±0.20(Predicted)
Farbe: Off-white
Wasserlöslichkeit: Slightly soluble in water.
Merck: 13 · 13,4800
InChI: InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
InChIKey: TZOYXRMEFDYWDQ-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)CCC1=O
CAS Datenbank: 553 · 553-03-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (97.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 71 reports by companies from 7 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.

Not Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (98.6%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (97.2%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Not Classified

Sicherheitsdaten

wgk: 2
ridadr: 2811
hs_code: 29337900
risk_code: 22-36/37/38-43
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,4-Dihydro-2-(1H)-quinolinone may be employed as medium supplement in the culture medium of Pseudomonas ayucida during enrichment culture experiments. It is used to prepare potent bicyclic peptide deformylase inhibitors with antibacterial effects. It is also used to synthesize substituted iminopiperidines as inhibitors of human nitric oxide synthase isoforms.