Pyrimidin-4-carbonsure

4-Pyrimidinecarboxylic acid

HCID 169306CAS 31462-59-6

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Grundinformationen

Standard-SMILES: O=C(O)c1ccncn1
InChIKey: YPOXGDJGKBXRFP-UHFFFAOYSA-N
Summenformel: C5H4N2O2
Durchschnittliche Molmasse: 124,1 g/mol
Monoisotopische Masse: 124,02727737

Namen und Bezeichner

Bevorzugter Name: 4-Pyrimidinecarboxylic acid
IUPAC: pyrimidine-4-carboxylic acid
Lokaler Name: Pyrimidin-4-carbonsure
Englischer Name: 4-Pyrimidinecarboxylic acid
Summenformel: C5H4N2O2
Molmasse: 124.1

Namen und Synonyme

pyrimidine-4-carboxylic acid4-pyrimidinecarboxylic acid31462-59-6EINECS 250-641-7DTXSID6067624RefChem:526667DTXCID2038364250-641-7MFCD00129737F3096-1882pyrimidine-4-carboxylicacid4-CARBOXY PYRIMIDINE

Weitere Namen anzeigen

4-PyrimidinecarboxylicaciPyrimidine-4-carboxylic a...Pyrimidin-4-yl-carboxylic acidPyrimidine-4-carboxylic acid ,98%4-Pyrimidinecarboxylic acid (6CI,8CI,9CI)4-Carboxypyrimidine, 4-Carboxy-1,3-diazine4-Pyrimidinecarboxylic acid ISO 9001：2015 REACH4-PYRIMIDINECARBOXYLIC ACID,PYRIMIDINE-4-CARBOXYLIC ACID

pyrimidine 4-carboxylic acidSCHEMBL37469AE-641/00364016orb2940444SCHEMBL1852786SCHEMBL2171405CHEMBL5197448SCHEMBL29587616

Datenbank-Bezeichner

CAS: 31462-59-6
PubChem CID: 169306
DTXSID: DTXSID6067624
ChEMBL: CHEMBL5197448
EC Number: 250-641-7
Nikkaji: J278.121B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 63,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 116

Physikochemische Eigenschaften

Schmelzpunkt: 229.8 · 229.8-231.9°C
Siedepunkt: 318.7 · 318.7±15.0 °C(Predicted)
Dichte: 1.403 · 1.403±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 5 mg/ml; · DMF: 5 mg/ml; DMSO: 20 mg/ml; Ethanol: 0.25 mg/ml; PBS (pH 7.2): 1 mg/ml
Aggregatzustand: powder to crystal
pka: 2.81 · 2.81±0.10(Predicted)
Farbe: White to Light yellow
InChI: InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9)
InChIKey: YPOXGDJGKBXRFP-UHFFFAOYSA-N
SMILES: C1=NC=CC(C(O)=O)=N1
CAS Datenbank: 31462 · 31462-59-6(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-Pyrimidinecarboxylic acid (31462-59-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29339900
risk_code: 36
hazard_code: Xi,Xn
safety_code: 26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information4-Pyrimidinecarboxylic acid: INACTIVE

Anwendungen

Verwenden4-Pyrimidinecarboxylic Acid is a reactant in copper-catalyzed heteroaryl carboxamide-directed ortho-amination of anilines with cyclic alkylamines.