Methyl pyrimidine-5-carboxylate

HCID 253902CAS 34253-01-5

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Grundinformationen

Standard-SMILES: COC(=O)c1cncnc1
InChIKey: XMVNUAHPLDBEJH-UHFFFAOYSA-N
Summenformel: C6H6N2O2
Durchschnittliche Molmasse: 138,12 g/mol
Monoisotopische Masse: 138,04292743

Namen und Bezeichner

Bevorzugter Name: Methyl pyrimidine-5-carboxylate
IUPAC: methyl pyrimidine-5-carboxylate
Englischer Name: METHYL PYRIMIDINE-5-CARBOXYLATE
Summenformel: C6H6N2O2
Molmasse: 138.12

Namen und Synonyme

methyl pyrimidine-5-carboxylate34253-01-5MT5P89WR6J5-PYRIMIDINECARBOXYLIC ACID, METHYL ESTER5-Methoxycarbonylpyrimidine5-Pyrimidinecarboxylic acid, methylesterNSC 77421NSC-77421DTXSID10878878RefChem:158014DTXCID501016906624-419-9

Weitere Namen anzeigen

RARECHEM AL BF 1377Methyl pyrimidine-5-carboxylate 95%METHYL PYRIMIDINE-5-CARBOXYLATE ISO 9001：2015 REACH5-Pyrimidinecarboxylic acid, methyl ester (6CI,7CI,8CI,9CI)

MFCD06204205NSC77421UNII-MT5P89WR6J5-Pyrimidicarboxylic acid methyl ester5-pyrimidinecarboxylic acid methyl ester5-Methoxycarbonyl-pyrimidineNCIOpen2_000892SCHEMBL2491694

Datenbank-Bezeichner

CAS: 34253-01-5
PubChem CID: 253902
DTXSID: DTXSID10878878
UNII: MT5P89WR6J
EC Number: 624-419-9
Nikkaji: J293.837E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 52,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 121

Experimentelle und physikochemische Eigenschaften

LogP0.03

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-81 °C
Siedepunkt: 224.3 · 224.3±13.0 °C(Predicted)
Dichte: 1.213 · 1.213±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 1.13 · 1.13±0.10(Predicted)
InChI: 1S/C6H6N2O2/c1-10-6(9)5-2-7-4-8-3-5/h2-4H,1H3
InChIKey: XMVNUAHPLDBEJH-UHFFFAOYSA-N
SMILES: COC(=O)c1cncnc1
CAS Datenbank: 34253 · 34253-01-5

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (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. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933599590
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMETHYL PYRIMIDINE-5-CARBOXYLATE is an important electron-deficient heterocyclic organic synthesis intermediate and a versatile molecular building block. It can serve as a key precursor for the development of kinase inhibitors, anticancer agents, antiviral agents, antifungal agents and central nervous system (CNS) drugs. The methoxycarbonyl functional group in its molecular structure can participate in a variety of reaction systems, including ester hydrolysis, reduction, amidation and condensation, and is widely used in the field of pharmaceutical synthesis.