2-(2-Oxo-1,2-dihydropyrimidin-1-yl)acetic acid

HCID 1096409CAS 95209-83-9

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Grundinformationen

Standard-SMILES: O=C(O)Cn1cccnc1=O
InChIKey: KBXHYBZGGLURJU-UHFFFAOYSA-N
Summenformel: C6H6N2O3
Durchschnittliche Molmasse: 154,12 g/mol
Monoisotopische Masse: 154,03784206

Namen und Bezeichner

Bevorzugter Name: 2-(2-Oxo-1,2-dihydropyrimidin-1-yl)acetic acid
IUPAC: 2-(2-oxopyrimidin-1-yl)acetic acid
Englischer Name: 1(2H)-Pyrimidineaceticacid,2-oxo-(9CI)
Summenformel: C6H6N2O3
Molmasse: 154.12

Namen und Synonyme

2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetic acidRefChem:454322874-971-195209-83-9(2-oxopyrimidin-1(2H)-yl)acetic acid2-(2-Oxopyrimidin-1(2H)-yl)acetic acid2-(2-oxopyrimidin-1-yl)acetic acidMFCD06011114(2-Oxo-1(2H)-pyrimidinyl)acetic acid(2-Oxo-2H-pyrimidin-1-yl)-acetic acid2-(2-oxohydropyrimidinyl)acetic acid[2-oxopyrimidin-1(2H)-yl]acetic acid

Weitere Namen anzeigen

1(2H)-Pyrimidineaceticacid,2-oxo-(9CI)(2-oxo-1(2H)-pyrimidinyl)acetic acid(SALTDATA: FREE)

1(2H)-Pyrimidineacetic acid, 2-oxo-SCHEMBL1155881DTXSID80360270KBXHYBZGGLURJU-UHFFFAOYSA-NALBB-005387SBB010342AKOS000147078SB56132

Datenbank-Bezeichner

CAS: 95209-83-9
PubChem CID: 1096409
DTXSID: DTXSID80360270
EC Number: 874-971-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,9
Polarare Oberfläche (TPSA): 70 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 244

Physikochemische Eigenschaften

Aggregatzustand: solid
InChI: 1S/C6H6N2O3/c9-5(10)4-8-3-1-2-7-6(8)11/h1-3H,4H2,(H,9,10)
InChIKey: KBXHYBZGGLURJU-UHFFFAOYSA-N
SMILES: O=C(N=CC=C1)N1CC(O)=O

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 (100%): 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 2 reports by companies from 1 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.