2-Methylpyrimidine-5-carboxylic acid

HCID 13670875CAS 5194-32-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Cc1ncc(C(=O)O)cn1
InChIKey: NMGIXZFBQPETOK-UHFFFAOYSA-N
Summenformel: C6H6N2O2
Durchschnittliche Molmasse: 138,12 g/mol
Monoisotopische Masse: 138,04292744

Namen und Bezeichner

Bevorzugter Name: 2-Methylpyrimidine-5-carboxylic acid
IUPAC: 2-methylpyrimidine-5-carboxylic acid
Englischer Name: 2-Methylpyrimidine-5-carboxylic acid
Summenformel: C6H6N2O2
Molmasse: 138.12

Namen und Synonyme

2-methylpyrimidine-5-carboxylic acid5194-32-1DTXSID50546347RefChem:263987DTXCID80497131802-131-62-Methyl-5-pyrimidinecarboxylic acidMFCD082352102-methylpyrimidine-5-carboxylicacidSCHEMBL185619CL19022-methyl-pyrimidine-5-carboxylic acid

Weitere Namen anzeigen

2-Methyl-5-pyrimidinic acid2-methyl-5-pyrimidine formic acid2-METYL-5-PYRIMIDINECARBOXYLIC ACID2-propyl-pyrimidine-5-carboxylic acid2-Methylpyrimidine-5-carboxylicacid,97%2-Methylpyrimidine-5-carboxylic acid AldrichCPR5-Pyrimidinecarboxylic acid, 2-methyl- (7CI,8CI,9CI)

AKOS000284163CS-W016511AC-3605PS-5721EN300-64298F2167-00215-PYRIMIDINECARBOXYLIC ACID, 2-METHYL-2-methylpyrimidi

Datenbank-Bezeichner

CAS: 5194-32-1
PubChem CID: 13670875
DTXSID: DTXSID50546347
EC Number: 802-131-6
Nikkaji: J284.736A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 63,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 130

Physikochemische Eigenschaften

Schmelzpunkt: 203 · 203-205°C
Siedepunkt: 292.5 · 292.5±13.0 °C(Predicted)
Dichte: 1.319 · 1.319±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.91 · 2.91±0.10(Predicted)
Aggregatzustand: Solid
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C6H6N2O2/c1-4-7-2-5(3-8-4)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey: NMGIXZFBQPETOK-UHFFFAOYSA-N
SMILES: C1(C)=NC=C(C(O)=O)C=N1
CAS Datenbank: 5194 · 5194-32-1(CAS DataBase Reference)

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 2 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.