6-Methyl-5-nitrouracil

HCID 85523CAS 16632-21-6

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Grundinformationen

Standard-SMILES: Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIKey: LIVYMRJSNFHYEN-UHFFFAOYSA-N
Summenformel: C5H5N3O4
Durchschnittliche Molmasse: 171,11 g/mol
Monoisotopische Masse: 171,02800565

Namen und Bezeichner

Bevorzugter Name: 6-Methyl-5-nitrouracil
IUPAC: 6-methyl-5-nitro-1H-pyrimidine-2,4-dione
Englischer Name: 5-Nitro-6-methyluracil
Summenformel: C5H5N3O4
Molmasse: 171.11

Namen und Synonyme

6-Methyl-5-nitrouracil2,4(1H,3H)-Pyrimidinedione, 6-methyl-5-nitro-EINECS 240-688-1DTXSID80168091NSC 40201RefChem:543939DTXCID6090582240-688-15-Nitro-6-methyluracil16632-21-66-methyl-5-nitropyrimidine-2,4(1H,3H)-dione2,4-Dihydroxy-6-methyl-5-nitropyrimidine

Weitere Namen anzeigen

6-Methyl-5-Nit-5-nitropyrimidine2,4-Dihydroxy-6-methyL6-Methyl-5-nitrouracil >5-Nitro-6-methyluracil ,98%2,4-Dihydroxy-6-methyl-5-Nitro

6-Metyl-5-nitrouracil88890-66-86-methyl-5-nitro-1H-pyrimidine-2,4-dione6-methyl-5-nitropyrimidine-2,4-diolMFCD00051201Uracil, 6-methyl-5-nitro-4-Methyl-5-nitrouracilNSC-40201

Datenbank-Bezeichner

CAS: 16632-21-6
PubChem CID: 85523
DTXSID: DTXSID80168091
ChEMBL: CHEMBL3275229
UNII: 4JYR9ZTY2D
EC Number: 240-688-1
Nikkaji: J236.346A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,6
Polarare Oberfläche (TPSA): 104 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 300

Physikochemische Eigenschaften

Schmelzpunkt: 290 · 290-291°C dec.
Dichte: 1.58 · 1.58±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMF, DMSO, Hot Methanol, Hot Water
pka: 6.24 · 6.24±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Light Yellow Crystalline
Wasserlöslichkeit: Soluble in DMF, DMSO, hot methanol and hot water.
InChI: InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
InChIKey: LIVYMRJSNFHYEN-UHFFFAOYSA-N
SMILES: C1(=O)NC(C)=C([N+]([O-])=O)C(=O)N1
CAS Datenbank: 16632 · 16632-21-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (97.6%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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

Regulatory Information2,4(1H,3H)-Pyrimidinedione, 6-methyl-5-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (97.6%)；STOT SE 3 (97.6%)

Regulatorische Informationen

Regulatory Information2,4(1H,3H)-Pyrimidinedione, 6-methyl-5-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
hs_code: 29335990
risk_code: 22-37/38-41-40
hazard_code: Xn
safety_code: 26-39-36-22

Chemie und Industrie

Anwendungen

Verwenden5-Nitro-6-methyluracil, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.