2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid

HCID 853753CAS 20924-05-4

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Grundinformationen

Standard-SMILES: Cc1cn(CC(=O)O)c(=O)[nH]c1=O
InChIKey: TZDMCKHDYUDRMB-UHFFFAOYSA-N
Summenformel: C7H8N2O4
Durchschnittliche Molmasse: 184,15 g/mol
Monoisotopische Masse: 184,04840674

Namen und Bezeichner

Bevorzugter Name: 2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
IUPAC: 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetic acid
Englischer Name: THYMINE-1-ACETIC ACID
Summenformel: C7H8N2O4
Molmasse: 184.15

Namen und Synonyme

2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acidRefChem:458934629-059-620924-05-4Thymine-1-acetic acid2-(5-Methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid(5-Methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)acetic acid1-(carboxymethyl)thymine2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetic acid1(2H)-Pyrimidineacetic acid, 3,4-dihydro-5-methyl-2,4-dioxo-MFCD00274250N1-thyminyl acetic acid

Weitere Namen anzeigen

1-Thyminylacetic acidT Acetic acidThymine acetic acidthymidyl acetic acidThymine-N1-acetic acidThymin-1-ylacetic acidNucleobase-T Acetic acid

(thymin-1-yl)-acetic acidDTXSID80357488A815021SY0192752-[5-METHYL-2,4-DIOXO-3,4-DIHYDRO-1(2H)-PYRIMIDINYL]ACETIC ACID(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid1-carboxymethylthymine2-(5-methyl-2,4-dioxo-1,3-dihydropyrimidinyl)acetic acid

Datenbank-Bezeichner

CAS: 20924-05-4
PubChem CID: 853753
DTXSID: DTXSID80357488
EC Number: 629-059-6
Nikkaji: J607.795A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,8
Polarare Oberfläche (TPSA): 86,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 308

Physikochemische Eigenschaften

Schmelzpunkt: 272 · 272-278 °C (dec.) (lit.)
Dichte: 1.416 · 1.416
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 3.81 · 3.81±0.10(Predicted)
Farbe: White
InChI: InChI=1S/C7H8N2O4/c1-4-2-9(3-5(10)11)7(13)8-6(4)12/h2H,3H2,1H3,(H,10,11)(H,8,12,13)
InChIKey: TZDMCKHDYUDRMB-UHFFFAOYSA-N
SMILES: C1(=O)N(CC(O)=O)C=C(C)C(=O)N1

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.