1-Methyl-2H-3,1-benzoxazin-2,4(1H)-dion

N-Methylisatoic anhydride

HCID 25160CAS 10328-92-4

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Grundinformationen

Standard-SMILES: Cn1c(=O)oc(=O)c2ccccc21
InChIKey: KJMRWDHBVCNLTQ-UHFFFAOYSA-N
Summenformel: C9H7NO3
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,04259308

Überblick

N-methylisatoic anhydride is a 3,1-benzoxazin-1,4-dione having an N-methyl substituent.

Namen und Bezeichner

Bevorzugter Name: N-Methylisatoic anhydride
IUPAC: 1-methyl-3,1-benzoxazine-2,4-dione
Lokaler Name: 1-Methyl-2H-3,1-benzoxazin-2,4(1H)-dion
Englischer Name: N-methylisatoic anhydride
Summenformel: C9H7NO3
Molmasse: 177.16

Namen und Synonyme

N-Methylisatoic anhydride10328-92-4N-Methyl IA1-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 1-METHYL-7SWE4B4CY2NSC-76087DTXSID8065036CHEBI:59054RefChem:163844DTXCID9032793233-714-8

Weitere Namen anzeigen

MIANSC439NSC 439NSC-439AKOS 226AI300638NSC 76087MIA human4-dithiinAI3 00638

1-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione1-methyl-3,1-benzoxazine-2,4-dioneMFCD00006815N-Methyl-N-carboxyanthranilic anhydrideN-methylisatoic acid anhydrideMLS002693972NSC76087Methyl-N-carboxyanthranilic anhydride

Datenbank-Bezeichner

CAS: 10328-92-4
PubChem CID: 25160
DTXSID: DTXSID8065036
ChEMBL: CHEMBL1903371
ChEBI: CHEBI:59054
UNII: 7SWE4B4CY2
EC Number: 233-714-8
Nikkaji: J67.822H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 46,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 251

Physikochemische Eigenschaften

Schmelzpunkt: 165 °C · 165 °C (dec.)(lit.)
Siedepunkt: 309.06 °C · 309.06°C (rough estimate)
Dichte: 1.3312 · 1.3312 (rough estimate)
Dampfdichte: 6.1 · 6.1 (vs air)
Brechungsindex: 1.52 · 1.5200 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in DMSO
Aggregatzustand: Solid
pka: -2.24 · -2.24±0.20(Predicted)
Farbe: White to yellow
InChI: InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3
InChIKey: KJMRWDHBVCNLTQ-UHFFFAOYSA-N
SMILES: N1(C)C2=CC=CC=C2C(=O)OC1=O
CAS Datenbank: 10328 · 10328-92-4(CAS DataBase Reference)
EPA chemische Informationen: 2 H-3,1-Benzoxazine-2,4 · 2H-3,1-Benzoxazine-2,4(1H)-dione, 1-methyl- (10328-92-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2934.99.4400
RTECS-Nr.: DM3140000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2H-3,1-Benzoxazine-2,4(1H)-dione, 1-methyl-: INACTIVE

Anwendungen

VerwendenN-Methylisatoic anhydride is a 2'-OH selective acylation agent of RNAs, and is widely used for resolving secondary RNA structures using the SHAPE (Selective 2'-Hydroxyl Acylation Analyzed by Primer Extension) technology.