CAS 15981-91-6 5-Methylisocytosine (HCID 85221)

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Grundinformationen

CAS: 15981-91-6
Standard-SMILES: Cc1cnc(N)[nH]c1=O
InChIKey: YKUFMYSNUQLIQS-UHFFFAOYSA-N
Summenformel: C5H7N3O
Durchschnittliche Molmasse: 125,13 g/mol
Monoisotopische Masse: 125,05891186

Namen und Bezeichner

Bevorzugter Name: 5-Methylisocytosine
IUPAC: 2-amino-5-methyl-1H-pyrimidin-6-one
Englischer Name: 4(1H)-Pyrimidinone, 2-amino-5-methyl- (7CI,8CI,9CI)
Summenformel: C5H7N3O
Molmasse: 125.13

Namen und Synonyme

5-Methylisocytosine2-Amino-5-methylpyrimidin-4-ol4(1H)-Pyrimidinone, 2-amino-5-methyl-9OC5QA5FKI4(3H)-Pyrimidinone, 2-amino-5-methyl-UNII-9OC5QA5FKINSC 60208NSC-602082-Amino-5-methyl-4(1h)-pyrimidinone2-Amino-5-methyl-4(3H)-pyrimidinoneDTXSID601667322-Amino-5-methyl-4-oxo-3,4-dihydropyrimidine

Weitere Namen anzeigen

2-amino-5-methyl-4-pyrimidinol2-amino-5-methylpyrimidin-4(1H)-one2-AMINO-5-METHYL-1H-PYRIMIDIN-6-ONE2-Amino-5-methyl-1H-pyrimidin-4-one2-amino-5-methyl-3,4-dihydropyrimidin-4-one

RefChem:103202DTXCID50892234(1H)-Pyrimidinone, 2-amino-5-methyl-(8CI)4(1H)-Pyrimidinone, 2-amino-5-methyl-(8CI)(9CI)863-203-0YKUFMYSNUQLIQS-UHFFFAOYSA-N15981-91-62-amino-5-methylpyrimidin-4(3h)-one

Datenbank-Bezeichner

CAS: 15981-91-6
PubChem CID: 85221
DTXSID: DTXSID60166732
UNII: 9OC5QA5FKI
EC Number: 863-203-0
Nikkaji: J82.471B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,9
Polarare Oberfläche (TPSA): 67,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 204

Physikochemische Eigenschaften

Schmelzpunkt: 277 · 277-279 °C
Dichte: 1.44 · 1.44±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
Löslichkeit: DMSO (Slightly), Water (Slightly)
pka: 9.74 · 9.74±0.50(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
InChI: 1S/C5H7N3O/c1-3-2-7-5(6)8-4(3)9/h2H,1H3,(H3,6,7,8,9)
InChIKey: YKUFMYSNUQLIQS-UHFFFAOYSA-N
SMILES: NC(N=C1)=NC(O)=C1C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger 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, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.