3-amino-2-methylquinazolin-4(3H)-one

HCID 237591

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Grundinformationen

CAS: 1898-06-2
Standard-SMILES: Cc1nc2ccccc2c(=O)n1N
InChIKey: IQOUPYQSZBDNAW-UHFFFAOYSA-N
Summenformel: C9H9N3O
Durchschnittliche Molmasse: 175,19 g/mol
Monoisotopische Masse: 175,07456192

Namen und Bezeichner

Bevorzugter Name: 3-amino-2-methylquinazolin-4(3H)-one
IUPAC: 3-amino-2-methylquinazolin-4-one
Englischer Name: 2-Methyl-3-amino-4-quinazolone
Summenformel: C9H9N3O
Molmasse: 175.19

Namen und Synonyme

3-amino-2-methylquinazolin-4(3H)-oneDTXSID10285285RefChem:1067297DTXCID302364361898-06-22-Methyl-3-amino-4-quinazolone3-amino-2-methylquinazolin-4-one3-amino-2-methyl-3,4-dihydroquinazolin-4-one4(3H)-Quinazolinone, 3-amino-2-methyl-3-Amino-2-methyl-4(3H)quinazolinoneMFCD001142533-Amino-2-methyl-4(3H)-quinazolinone

Weitere Namen anzeigen

NSC 41279NSC 525988AKOS B028736AKOS AU36-M15Oprea1_244232ASISCHEM W61338IFLAB-BB F0307-06823-Amino-2-methyl-4(3H<

MLS000056931CHEMBL11631523-Amino-2-methyl-4-quinazoloneSMR0000663833-amino-2-methyl-3-hydroquinazolin-4-oneSR-01000388914NSC41279Opera_ID_585

Datenbank-Bezeichner

CAS: 1898-06-2
PubChem CID: 237591
DTXSID: DTXSID10285285
ChEMBL: CHEMBL1163152
EC Number: 624-564-8
Nikkaji: J722.368D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 58,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 262

Physikochemische Eigenschaften

Schmelzpunkt: 149 · 149-152 °C(lit.)
Siedepunkt: 348.1 · 348.1±25.0 °C(Predicted)
Dichte: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: -0.13 · -0.13±0.70(Predicted)
Aggregatzustand: solid
InChI: 1S/C9H9N3O/c1-6-11-8-5-3-2-4-7(8)9(13)12(6)10/h2-5H,10H2,1H3
InChIKey: IQOUPYQSZBDNAW-UHFFFAOYSA-N
SMILES: CC1=Nc2ccccc2C(=O)N1N
CAS Datenbank: 1898 · 1898-06-2(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 (97.6%): 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 41 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Amino-2-methyl-4(3H)quinazolinone may be used to synthesize:2-methyl-3-[3′-aminophthalimido]-4(3H)-quinazolinone2-alkyl-3-(methylamino)-4(3H)-quinazolinone3-amino-2-chloromethyl-4(3H)-quinazolinone